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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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