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Common name


benodanil

Formula


C13H10INO

CAS


15310-01-7

IUPAC name


2-iodo-N-phenylbenzamide

SMILES


c1ccc(cc1)N=C(c1ccccc1I)O

INCHI


InChI=1S/C13H10INO/c14-12-9-5-4-8-11(12)13(16)15-10-6-2-1-3-7-10/h1-9H,(H,15,16)

Physicochemical Properties

Molecular weight:

322.981

Molar refractivity:

79.78

Num. bonds:

17

Num. double bonds:

7

Num. triple bonds:

0

Num. heavy atoms:

16

Num. nitrogen atom:

1

Num. oxygen atoms:

1

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

1

Num. H-bond acc:

1

Num. H-bond donors:

1

Complexity of system:

49.03

Lipophilicity

ALogP:

1.812

MLogP:

2.56

XLogP:

2.269

Water Solubility

CLogS:

-3.997

Geometric

PPSA-1:

298.916

PNSA-1:

305.312

RPCS:

2.199

RNCS:

2.86

THSA:

575.977

TPSA:

47.222

RHSA:

0.953

RPSA:

0.047

Electrostatic

RPCG:

0.229

RNCG:

0.266

Flexibility

Num. Rot. bonds: 3

3

Frac. of Rot. bonds:

0.176

AgroPAD

Photostability

Num. arom. bonds:

15

Num. arom. atoms:

14

Num. arom. rings:

2

Num. rings:

2

Topological

topoRadius:

5

topoDiameter:

9

TopoPSA:

32.86
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.885

QEF:

0.671

Gau:

5.08456