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Common name


pencycuron

Formula


C19H21ClN2O

CAS


66063-05-6

IUPAC name


1-(4-chlorobenzyl)-1-cyclopentyl-3-phenylurea

SMILES


c1ccc(cc1)N=C(N(Cc1ccc(cc1)Cl)C1CCCC1)O

INCHI


InChI=1S/C19H21ClN2O/c20-16-12-10-15(11-13-16)14-22(18-8-4-5-9-18)19(23)21-17-6-2-1-3-7-17/h1-3,6-7,10-13,18H,4-5,8-9,14H2,(H,21,23)

Physicochemical Properties

Molecular weight:

328.134

Molar refractivity:

90.655

Num. bonds:

25

Num. double bonds:

8

Num. triple bonds:

0

Num. heavy atoms:

23

Num. nitrogen atom:

2

Num. oxygen atoms:

1

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

1

Num. H-bond acc:

3

Num. H-bond donors:

1

Complexity of system:

119.04

Lipophilicity

ALogP:

-0.04

MLogP:

3.11

XLogP:

2.036

Water Solubility

CLogS:

-4.559

Geometric

PPSA-1:

399.573

PNSA-1:

292.273

RPCS:

1.88

RNCS:

0

THSA:

661.414

TPSA:

30.433

RHSA:

0.956

RPSA:

0.044

Electrostatic

RPCG:

0.192

RNCG:

0.206

Flexibility

Num. Rot. bonds: 5

5

Frac. of Rot. bonds:

0.2

AgroPAD

Photostability

Num. arom. bonds:

13

Num. arom. atoms:

13

Num. arom. rings:

2

Num. rings:

3

Topological

topoRadius:

6

topoDiameter:

12

TopoPSA:

17.07
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.537

QEF:

0.603

Gau:

4.15654