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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/C6H8O3/c1-6(2)3-9-5(8)4(6)7/h3H2,1-2H3

C₆H₈O₃

128.1259

128.047344

ACD/LogP:	-0.27
XLogP:	0.00
ALOGPS:	0.45

-0.27

-0.27

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/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)

C₅H₈O₃

116.1152

116.047344

ACD/LogP:	-0.36
XLogP:	0.10
ALOGPS:	0.49

-3.23

-4.08

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/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/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/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/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2

C₇H₈O₂

124.1372

124.052429

ACD/LogP:	0.30
XLogP:	0.80
ALOGPS:	0.47

0.3

0.3

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/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H

C₇H₆O₂

122.1213

122.036779

ACD/LogP:	1.39
XLogP:	1.30
ALOGPS:	1.27

1.39

1.22

InChI=1/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)

C₇H₆O₃

138.1207

138.031694

ACD/LogP:	1.42
XLogP:	1.20
ALOGPS:	1.58

0.33

-1.33

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/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/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/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)

C₃H₇NO₂

89.0932

89.047678

ACD/LogP:	-0.86
XLogP:	-1.00
ALOGPS:	-3.26

-3.36

-3.36

InChI=1/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H

C₇H₆O

106.1219

106.041865

ACD/LogP:	1.64
XLogP:	1.70
ALOGPS:	2.02

1.64

1.64

InChI=1/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)

C₇H₆O₂

122.1213

122.036779

ACD/LogP:	1.90
XLogP:	1.60
ALOGPS:	1.88

0.58

-0.98

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