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Common name


carbanolate

Formula


C10H12ClNO2

CAS


671-04-5

IUPAC name


2-chloro-4,5-dimethylphenyl N-methylcarbamate

SMILES


Cc1cc(c(cc1C)OC(=O)NC)Cl

INCHI


InChI=1S/C10H12ClNO2/c1-6-4-8(11)9(5-7(6)2)14-10(13)12-3/h4-5H,1-3H3,(H,12,13)

Physicochemical Properties

Molecular weight:

213.661

Molar refractivity:

58.053

Num. bonds:

14

Num. double bonds:

4

Num. triple bonds:

0

Num. heavy atoms:

14

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:

14.04

Lipophilicity

ALogP:

2.236

MLogP:

2.12

XLogP:

1.927

Water Solubility

CLogS:

-3.138

Geometric

PPSA-1:

262.239

PNSA-1:

205.926

RPCS:

3.426

RNCS:

4.458

THSA:

386.07

TPSA:

82.095

RHSA:

0.825

RPSA:

0.175

Electrostatic

RPCG:

0.309

RNCG:

0.238

Flexibility

Num. Rot. bonds:

3

Frac. of Rot. bonds:

0.214

Photostability

Num. arom. bonds:

7

Num. arom. atoms:

6

Num. arom. rings:

1

Num. rings:

1

Topological

topoRadius:

4

topoDiameter:

8

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:

0.647

Gau:

5.885