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Common name


fenjuntong

Formula


C10H12O2

CAS


2887-61-8

IUPAC name


1-(2-hydroxyphenyl)-1-butanone

SMILES


CCCC(=O)c1ccccc1O

INCHI


InChI=1S/C10H12O2/c1-2-5-9(11)8-6-3-4-7-10(8)12/h3-4,6-7,12H,2,5H2,1H3

Physicochemical Properties

Molecular weight:

164.084

Molar refractivity:

50.047

Num. bonds:

12

Num. double bonds:

4

Num. triple bonds:

0

Num. heavy atoms:

12

Num. nitrogen atom:

0

Num. oxygen atoms:

2

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

1

Num. H-bond donors:

1

Complexity of system:

12.02

Lipophilicity

ALogP:

0.179

MLogP:

2.34

XLogP:

1.992

Water Solubility

CLogS:

-2.353

Geometric

PPSA-1:

364.667

PNSA-1:

222.943

RPCS:

2.177

RNCS:

12.101

THSA:

511.331

TPSA:

84.71

RHSA:

0.87

RPSA:

0.13

Electrostatic

RPCG:

0.225

RNCG:

0.372

Flexibility

Num. Rot. bonds: 3

3

Frac. of Rot. bonds:

0.25

AgroPAD

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

1

Num. rings:

1

Topological

topoRadius:

4

topoDiameter:

7

TopoPSA:

37.3
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

2.636

QEF:

0.633

Gau:

6.78016