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RSC Acquires ChemSpider

The Royal Society of Chemistry announced on May 11th that it has acquired ChemSpider, heralding a breakthrough investment for the organisation and for the Chemistry Community. This acquisition reflects RSC's commitment to providing access to rich resources of chemistry data and information. This complements RSC's existing leading role in online chemistry, including awardwinning semantic mark-up technology and the release of the InChI resolver, recently launched in partnership with ChemSpider. Read more...

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ID

Structure

Empirical Formula

Molecular Weight

Monoisotopic Mass, Da

LogP

ACD/LogD (pH 5.5)

ACD/LogD (pH 7.4)

InChI=1/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)

C₃H₇NO₂S

121.1582

121.019748

ACD/LogP:	0.24
XLogP:	-2.60
ALOGPS:	-2.57

-2.26

-2.29

InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)

C₃H₇NO₂

89.0932

89.047678

ACD/LogP:	-0.68
XLogP:	-2.80
ALOGPS:	-3.05

-3.18

-3.18

InChI=1/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)

C₄H₉NO₂

103.1198

103.063329

ACD/LogP:	-0.30
XLogP:	-0.60
ALOGPS:	-1.70

-2.8

-2.8

InChI=1/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)

C₄H₆O₆

150.0868

150.016438

ACD/LogP:	-1.43
XLogP:	-2.20
ALOGPS:	-1.27

-5.86

-6.18

InChI=1/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)

C₂H₇NO₃S

125.1469

125.014663

ACD/LogP:	-2.46
XLogP:	-1.70
ALOGPS:	-2.19

-4.96

-4.97

InChI=1/C13H11N/c14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8H,7,14H2

C₁₃H₁₁N

181.2331

181.089149

ACD/LogP:	2.88
XLogP:	3.10
ALOGPS:	3.17

2.85

2.88

InChI=1/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,7H

C₅H₅NOS

127.1643

127.009184

ACD/LogP:	-0.05
XLogP:	-0.40

-0.91

-2.74

InChI=1/C7H5N3O2/c11-10(12)6-3-1-2-5-4-8-9-7(5)6/h1-4H,(H,8,9)

C₇H₅N₃O₂

163.1335

163.038176

ACD/LogP:	1.45
XLogP:	2.00

1.45

1.45

InChI=1/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)

C₅H₄N₄O

136.1115

136.038511

ACD/LogP:	-0.95
XLogP:	-1.00

-1.52

-0.97

InChI=1/C9H10N2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5,10H2,(H,11,14)(H,12,13)

C₉H₁₀N₂O₃

194.1873

194.069142

ACD/LogP:	-0.58
XLogP:	-2.20
ALOGPS:	0.00

-2.64

-4.12

InChI=1/C14H16O9/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12/h2,6,8,10,12-13,15-19H,3H2,1H3

C₁₄H₁₆O₉

328.2714

328.079432

ACD/LogP:	0.05
ALOGPS:	-1.03

0.05

-0.01

InChI=1/C20H27N5O2/c26-20-12-9-15-14-17(10-11-18(15)21-20)27-13-5-4-8-19-22-23-24-25(19)16-6-2-1-3-7-16/h10-11,14,16H,1-9,12-13H2,(H,21,26)

C₂₀H₂₇N₅O₂

369.4607

369.216475

ACD/LogP:	3.05
XLogP:	2.30
ALOGPS:	3.38

3.05

3.05

InChI=1/C15H17FN4O3/c1-2-19-8-10(15(22)23)12(21)9-7-11(16)14(18-13(9)19)20-5-3-17-4-6-20/h7-8,17H,2-6H2,1H3,(H,22,23)

C₁₅H₁₇FN₄O₃

320.3189

320.128469

ACD/LogP:	0.55
XLogP:	2.30

-1.34

-1.26

InChI=1/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)

C₁₂H₁₁ClN₂O₅S

330.7441

330.007719

ACD/LogP:	3.10
XLogP:	1.40
ALOGPS:	2.71

0.69

-0.03

InChI=1/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)

C₉H₁₇NO₂

171.2368

171.125929

ACD/LogP:	1.19
XLogP:	1.40
ALOGPS:	-1.88

-1.36

-1.31

InChI=1/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19)

C₁₅H₂₁N₃O₃S

323.4105

323.130362

ACD/LogP:	1.57
XLogP:	2.60
ALOGPS:	1.52

0.41

-0.4

InChI=1/C12H9F3N2O2/c1-7-10(6-16-19-7)11(18)17-9-4-2-8(3-5-9)12(13,14)15/h2-6H,1H3,(H,17,18)

C₁₂H₉F₃N₂O₂

270.2073

270.061612

ACD/LogP:	1.95
XLogP:	2.80
ALOGPS:	2.52

1.95

1.95

InChI=1/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H

C₁₂H₈N₂

180.2053

180.068748

ACD/LogP:	2.84
XLogP:	2.90
ALOGPS:	2.82

2.84

2.84

InChI=1/C13H10O5/c1-15-11-7-3-4-9(14)18-10(7)8-5-6-17-12(8)13(11)16-2/h3-6H,1-2H3

C₁₃H₁₀O₅

246.2155

246.052823

ACD/LogP:	2.06
XLogP:	1.40

2.06

2.06

InChI=1/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)

C₉H₉N₃O₂S₂

255.3167

255.013617

ACD/LogP:	0.05
ALOGPS:	0.88

0.04

-0.26

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