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ID

Structure

Empirical Formula

Molecular Weight

Monoisotopic Mass, Da

LogP

ACD/LogD (pH 5.5)

ACD/LogD (pH 7.4)

3

InChI=1/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3

C₃H₉NO

75.1097

75.068414

ACD/LogP:	-0.96
XLogP:	-0.80
ALOGPS:	-1.03

-4.03

-3.27

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/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/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/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)

C₂₀H₂₃N₇O₇

473.4393

473.165896

ACD/LogP:	-3.19
XLogP:	-3.20

-6.09

-7.81

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

1