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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)

6

InChI=1/C7H9N5/c1-2-12-4-11-5-6(8)9-3-10-7(5)12/h3-4H,2H2,1H3,(H2,8,9,10)

C₇H₉N₅

163.1799

163.085795

ACD/LogP:	0.26
XLogP:	0.40
ALOGPS:	0.38

0.21

0.26

InChI=1/C6H12O4/c1-3-6(2,10)4(7)5(8)9/h4,7,10H,3H2,1-2H3,(H,8,9)

C₆H₁₂O₄

148.1571

148.073559

ACD/LogP:	-0.70
XLogP:	-0.50
ALOGPS:	-0.44

-3.13

-4.35

InChI=1/C3H5NO3/c4-2(1-5)3(6)7/h1-2H,4H2,(H,6,7)

C₃H₅NO₃

103.0767

103.026943

ACD/LogP:	-0.23
XLogP:	-3.10
ALOGPS:	-2.78

-2.73

-2.86

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/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)

C₆H₁₀O₃

130.1418

130.062994

ACD/LogP:	0.17
XLogP:	0.70
ALOGPS:	1.00

-2.63

-3.54

InChI=1/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)

C₅H₆O₅

146.0981

146.021523

ACD/LogP:	-1.43
XLogP:	-1.10
ALOGPS:	-0.60

-5.33

-6.17

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

C₄H₆O₃

102.0886

102.031694

ACD/LogP:	-0.71
XLogP:	-0.20
ALOGPS:	0.07

-3.51

-4.42

InChI=1/C6H6Cl2O2/c7-3-1-5(9)4(8)2-6(3)10/h1-2,5-6,9-10H

C₆H₆Cl₂O₂

181.0166

179.974485

ACD/LogP:	3.76
XLogP:	0.00

3.76

3.76

InChI=1/C6H4Cl2O2/c7-3-1-5(9)4(8)2-6(3)10/h1-2,9-10H

C₆H₄Cl₂O₂

179.0008

177.958835

ACD/LogP:	2.33
ALOGPS:	2.64

2.33

2.22

InChI=1/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H

C₆H₄Cl₂O

163.0014

161.96392

ACD/LogP:	2.88
XLogP:	2.90
ALOGPS:	3.13

2.88

2.64

InChI=1/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)

C₆H₈O₅

160.1247

160.037173

ACD/LogP:	-1.22
XLogP:	-0.70
ALOGPS:	-0.37

-5.02

-5.96

InChI=1/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)

C₇H₆O₄

154.1201

154.026609

ACD/LogP:	1.16
ALOGPS:	1.32

-0.16

-1.73

InChI=1/C3H7NO/c4-2-1-3-5/h3H,1-2,4H2

C₃H₇NO

73.0938

73.052764

ACD/LogP:	-0.73
XLogP:	-0.60
ALOGPS:	-1.23

-3.68

-2.31

InChI=1/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)

C₇H₁₂O₅

176.1672

176.068473

ACD/LogP:	-0.03
XLogP:	-0.70
ALOGPS:	-0.29

-3.25

-4.77

InChI=1/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)

C₃H₆ClNO₂

123.5382

123.008706

ACD/LogP:	-0.13
XLogP:	-2.50
ALOGPS:	-2.80

-2.62

-2.79

InChI=1/C6H4N2/c7-4-6-2-1-3-8-5-6/h1-3,5H

C₆H₄N₂

104.1094

104.037448

ACD/LogP:	0.50
XLogP:	0.50
ALOGPS:	0.36

0.5

0.5

InChI=1/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)

C₇H₇NO₃

153.1354

153.042593

ACD/LogP:	1.06
ALOGPS:	0.81

-0.17

-1.76

InChI=1/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)

C₄H₈O₃

104.1045

104.047344

ACD/LogP:	-1.14
XLogP:	-0.70
ALOGPS:	-0.47

-2.3

-4.09

InChI=1/C6H8O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3H2,(H,8,9)(H,10,11)

C₆H₈O₅

160.1247

160.037173

ACD/LogP:	-0.51
XLogP:	-0.70
ALOGPS:	-0.64

-3.66

-5.25

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