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Common name


benomyl

Formula


C14H18N4O3

CAS


17804-35-2

IUPAC name


methyl N-[1-[(butylamino)carbonyl]-1H-benzimidazol-2-yl]carbamate

SMILES


CCCCN=C(n1c2ccccc2nc1N=C(O)OC)O

INCHI


IInChI=1S/C14H18N4O3/c1-3-4-9-15-13(19)18-11-8-6-5-7-10(11)16-12(18)17-14(20)21-2/h5-8H,3-4,9H2,1-2H3,(H,15,19)(H,16,17,20)

Physicochemical Properties

Molecular weight:

290.138

Molar refractivity:

76.677

Num. bonds:

22

Num. double bonds:

6

Num. triple bonds:

0

Num. heavy atoms:

21

Num. nitrogen atom:

4

Num. oxygen atoms:

3

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

4

Num. H-bond donors:

2

Complexity of system:

64.07

Lipophilicity

ALogP:

-0.06

MLogP:

2.23

XLogP:

1.468

Water Solubility

CLogS:

-3.204

Geometric

PPSA-1:

524.582

PNSA-1:

270.869

RPCS:

1.583

RNCS:

3.308

THSA:

694.421

TPSA:

101.031

RHSA:

0.873

RPSA:

0.127

Electrostatic

RPCG:

0.176

RNCG:

0.157

Flexibility

Num. Rot. bonds: 8

8

Frac. of Rot. bonds:

0.364

AgroPAD

Photostability

Num. arom. bonds:

14

Num. arom. atoms:

13

Num. arom. rings:

1

Num. rings:

2

Topological

topoRadius:

6

topoDiameter:

11

TopoPSA:

76.46
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.366

QEF:

0.427

Gau:

5.58756