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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/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)

C₃H₄O₅

120.0609

120.005873

ACD/LogP:	-0.26
XLogP:	-1.30
ALOGPS:	-1.01

-4.77

-5

InChI=1/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)

C₃H₇O₇P

186.0572

185.992939

ACD/LogP:	-2.49
XLogP:	-3.00
ALOGPS:	-2.24

-7.27

-7.94

InChI=1/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)

C₄H₆O₃

102.0886

102.031694

ACD/LogP:	-0.52
XLogP:	0.00
ALOGPS:	-0.47

-2.47

-4.02

InChI=1/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)

C₃H₈NO₆P

185.0725

185.008923

ACD/LogP:	-1.86
XLogP:	-5.20
ALOGPS:	-2.32

-5.56

-6.3

InChI=1/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)

C₄H₉NO₂

103.1198

103.063329

ACD/LogP:	-0.64
XLogP:	-0.70
ALOGPS:	-2.99

-3.15

-3.14

InChI=1/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)

C₅H₉NO₃

131.1299

131.058243

ACD/LogP:	-0.93
XLogP:	-1.50
ALOGPS:	-2.85

-3.31

-3.55

InChI=1/C14H14N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,16H,5-6H2,(H,22,23)(H4,15,17,19,20,21)

C₁₄H₁₄N₆O₃

314.2994

314.112738

ACD/LogP:	-1.78
XLogP:	-0.20

-4.2

-4.28

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/C2H4O/c1-2-3/h2H,1H3

C₂H₄O

44.0526

44.026215

ACD/LogP:	-0.16
XLogP:	0.30
ALOGPS:	-0.01

-0.16

-0.16

InChI=1/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)

C₂H₅NO

59.0672

59.037114

ACD/LogP:	-1.23
XLogP:	-0.80
ALOGPS:	-1.10

-1.23

-1.23

InChI=1/C3H6O/c1-3(2)4/h1-2H3

C₃H₆O

58.0791

58.041865

ACD/LogP:	-0.16
XLogP:	0.20
ALOGPS:	-0.29

-0.16

-0.16

InChI=1/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1

C₇H₁₆NO₂

146.2069

146.117555

ACD/LogP:

-3.90

-3.9

-3.9

InChI=1/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)

C₅H₉NO₄

147.1293

147.053158

ACD/LogP:	-0.10
XLogP:	-3.20
ALOGPS:	-2.85

-2.59

-2.65

InChI=1/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)

C₅H₅N₅

135.1267

135.054495

ACD/LogP:	-0.03
XLogP:	-0.30

-0.06

-0.03

InChI=1/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)

C₆H₁₀O₄

146.1412

146.057909

ACD/LogP:	0.08
XLogP:	0.00
ALOGPS:	0.13

-1.56

-4.54

InChI=1/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)

C₅H₁₄N₄

130.1915

130.121846

ACD/LogP:	-1.04
XLogP:	-0.90
ALOGPS:	-1.01

-5.14

-5.13

InChI=1/C6H11NO3/c7-5(6(9)10)3-1-2-4-8/h4-5H,1-3,7H2,(H,9,10)

C₆H₁₁NO₃

145.1564

145.073893

ACD/LogP:	-0.46
XLogP:	-2.60
ALOGPS:	-0.23

-2.95

-2.96

InChI=1/H3N/h1H3

H₃N

17.0305

17.026549

ALOGPS:

InChI=1/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)

C₇H₇NO₂

137.136

137.047678

ACD/LogP:	1.21
XLogP:	1.50
ALOGPS:	0.78

0.14

-1.52

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

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