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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/C2H4O2/c1-2(3)4/h1H3,(H,3,4)

C₂H₄O₂

60.052

60.021129

ACD/LogP:	-0.29
XLogP:	-0.10
ALOGPS:	-0.12

-1.07

-2.86

InChI=1/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)

C₄H₉NO₃

119.1192

119.058243

ACD/LogP:	-1.23
XLogP:	-3.50
ALOGPS:	-3.01

-3.73

-3.73

InChI=1/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)

C₆H₁₄N₄O₂

174.201

174.111676

ACD/LogP:	-1.29
XLogP:	-3.60
ALOGPS:	-3.49

-4.79

-4.78

InChI=1/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3

C₅H₁₁NO₂

117.1463

117.078979

ACD/LogP:

-3.25

-2.65

-2.65

InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)

C₄H₇NO₄

133.1027

133.037508

ACD/LogP:	-0.67
XLogP:	-3.70
ALOGPS:	-3.52

-4.1

-4.17

InChI=1/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)

C₆H₁₃NO₂

131.1729

131.094629

ACD/LogP:	-0.11
XLogP:	0.00
ALOGPS:	0.21

-2.65

-2.61

InChI=1/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)

C₅H₉NO₃S

163.1949

163.030313

ACD/LogP:	-0.15
XLogP:	-2.30
ALOGPS:	-0.03

-2.82

-3.85

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/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)

C₅H₉NO₄

147.1293

147.053158

ACD/LogP:	-1.44
XLogP:	-3.30
ALOGPS:	-3.54

-4.7

-4.93

InChI=1/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)

C₃H₆O₃

90.0779

90.031694

ACD/LogP:	-0.70
XLogP:	-0.60
ALOGPS:	-0.79

-2.76

-4.24

InChI=1/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)

C₅H₉NO₂

115.1305

115.063329

ACD/LogP:	-0.57
XLogP:	-2.40
ALOGPS:	-2.71

-3.07

-3.07

InChI=1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)

C₃H₇NO₃

105.0926

105.042593

ACD/LogP:	-1.58
XLogP:	-4.00
ALOGPS:	-3.42

-4.08

-4.08

InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3

C₂H₆O

46.0684

46.041865

ACD/LogP:	-0.19
XLogP:	-0.10
ALOGPS:	-0.40

-0.19

-0.19

InChI=1/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)

C₂H₅NO₂

75.0666

75.032028

ACD/LogP:	-1.03
XLogP:	-3.40
ALOGPS:	-3.34

-3.53

-3.53

InChI=1/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2

C₃H₈O₃

92.0938

92.047344

ACD/LogP:	-2.32
XLogP:	-1.90
ALOGPS:	-1.93

-2.32

-2.32

InChI=1/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)

C₆H₉N₃O₂

155.1546

155.069477

ACD/LogP:	-1.27
XLogP:	-3.40

-4.54

-3.82

InChI=1/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)

C₆H₁₃NO₂

131.1729

131.094629

ACD/LogP:	0.73
XLogP:	-1.60
ALOGPS:	-1.73

-1.77

-1.77

InChI=1/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)

C₆H₁₃NO₂

131.1729

131.094629

ACD/LogP:	0.73
XLogP:	-1.40
ALOGPS:	-1.82

-1.77

-1.77

InChI=1/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)

C₆H₁₄N₂O₂

146.1876

146.105528

ACD/LogP:	-1.04
XLogP:	-2.90
ALOGPS:	-3.76

-4.54

-4.5

InChI=1/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)

C₅H₁₁NO₂S

149.2113

149.051049

ACD/LogP:	0.37
XLogP:	-1.90
ALOGPS:	-1.85

-2.13

-2.13

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