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1

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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