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Common name


crotamiton

Formula


C13H17NO

CAS


483-63-6

IUPAC name


(2E)-N-ethyl-N-(2-methylphenyl)-2-butenamide

SMILES


C/C=C/C(=O)N(CC)c1ccccc1C

INCHI


InChI=1S/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3/b8-4+

Physicochemical Properties

Molecular weight:

203.28

Molar refractivity:

67.974

Num. bonds:

15

Num. double bonds:

5

Num. triple bonds:

0

Num. heavy atoms:

15

Num. nitrogen atom:

1

Num. oxygen atoms:

1

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

1

Num. H-bond donors:

0

Complexity of system:

15.02

Lipophilicity

ALogP:

1.922

MLogP:

2.67

XLogP:

2.168

Water Solubility

CLogS:

-2.739

Geometric

PPSA-1:

463.756

PNSA-1:

249.476

RPCS:

8.429

RNCS:

11.345

THSA:

638.013

TPSA:

75.219

RHSA:

0.895

RPSA:

0.105

Electrostatic

RPCG:

0.238

RNCG:

0.285

Flexibility

Num. Rot. bonds:

4

Frac. of Rot. bonds:

0.267

Photostability

Num. arom. bonds:

8

Num. arom. atoms:

8

Num. arom. rings:

1

Num. rings:

1

Topological

topoRadius:

4

topoDiameter:

8

TopoPSA:

22
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.821

QEI:

0.734

Gau:

5.303