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Common name


clotrimazole

Formula


C22H17ClN2

CAS


23593-75-1

IUPAC name


1-[(2-chlorophenyl)diphenylmethyl]-1H-imidazole

SMILES


c1ccc(cc1)C(c1ccccc1)(c1ccccc1Cl)n1ccnc1

INCHI


InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H

Physicochemical Properties

Molecular weight:

344.108

Molar refractivity:

14.117

Num. bonds:

28

Num. double bonds:

0

Num. triple bonds:

0

Num. heavy atoms:

25

Num. nitrogen atom:

2

Num. oxygen atoms:

0

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

1

Num. H-bond acc:

2

Num. H-bond donors:

1

Complexity of system:

184.03

Lipophilicity

ALogP:

0.052

MLogP:

3.55

XLogP:

8.447

Water Solubility

CLogS:

-6.016

Geometric

PPSA-1:

400.699

PNSA-1:

227.096

RPCS:

3.286

RNCS:

2.245

THSA:

619.343

TPSA:

8.453

RHSA:

0.987

RPSA:

0.013

Electrostatic

RPCG:

0.112

RNCG:

0.266

Flexibility

Num. Rot. bonds: 4

4

Frac. of Rot. bonds:

0.143

AgroPAD

Photostability

Num. arom. bonds:

23

Num. arom. atoms:

23

Num. arom. rings:

3

Num. rings:

4

Topological

topoRadius:

4

topoDiameter:

8

TopoPSA:

20.72
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.165

QEF:

0.479

Gau:

6.59311