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Common name


fenapanil

Formula


C16H19N3

CAS


61019-78-1

IUPAC name


(RS)-2-(imidazol-1-ylmethyl)-2-phenylhexanenitrile

SMILES


CCCCC(C#N)(Cn1ccnc1)c1ccccc1

INCHI


InChI=1/C16H19N3/c1-2-3-9-16(12-17,13-19-11-10-18-14-19)15-7-5-4-6-8-15/h4-8,10-11,14H,2-3,9,13H2,1H3

Physicochemical Properties

Molecular weight:

253.158

Molar refractivity:

36.317

Num. bonds:

20

Num. double bonds:

0

Num. triple bonds:

1

Num. heavy atoms:

19

Num. nitrogen atom:

3

Num. oxygen atoms:

0

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

3

Num. H-bond donors:

1

Complexity of system:

58.03

Lipophilicity

ALogP:

-1.193

MLogP:

2.89

XLogP:

4.777

Water Solubility

CLogS:

-3.862

Geometric

PPSA-1:

393.3

PNSA-1:

159.32

RPCS:

3.101

RNCS:

1.876

THSA:

493.244

TPSA:

59.376

RHSA:

0.893

RPSA:

0.107

Electrostatic

RPCG:

0.105

RNCG:

0.248

Flexibility

Num. Rot. bonds: 6

6

Frac. of Rot. bonds:

0.3

AgroPAD

Photostability

Num. arom. bonds:

11

Num. arom. atoms:

11

Num. arom. rings:

0

Num. rings:

2

Topological

topoRadius:

4

topoDiameter:

8

TopoPSA:

44.51
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.667

QEF:

0.47

Gau:

5.64265