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Common name


CPMC

Formula


C8H8ClNO2

CAS


3942-54-9

IUPAC name


2-chlorophenyl N-methylcarbamate

SMILES


CNC(=O)Oc1ccccc1Cl

INCHI


InChI=1S/C8H8ClNO2/c1-10-8(11)12-7-5-3-2-4-6(7)9/h2-5H,1H3,(H,10,11)

Physicochemical Properties

Molecular weight:

185.608

Molar refractivity:

49.489

Num. bonds:

12

Num. double bonds:

4

Num. triple bonds:

0

Num. heavy atoms:

12

Num. nitrogen atom:

1

Num. oxygen atoms:

2

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:

12.04

Lipophilicity

ALogP:

1.344

MLogP:

1.9

XLogP:

1.143

Water Solubility

CLogS:

-2.055

Geometric

PPSA-1:

201.951

PNSA-1:

192.211

RPCS:

1.46

RNCS:

4.086

THSA:

328.524

TPSA:

65.638

RHSA:

0.833

RPSA:

0.167

Electrostatic

RPCG:

0.322

RNCG:

0.248

Flexibility

Num. Rot. bonds:

3

Frac. of Rot. bonds:

0.25

Photostability

Num. arom. bonds:

7

Num. arom. atoms:

6

Num. arom. rings:

1

Num. rings:

1

Topological

topoRadius:

4

topoDiameter:

7

TopoPSA:

26.3
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.596

QEI:

0.621

Gau:

5.59