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Common name


crufomate

Formula


C12H19ClNO3P

CAS


299-86-5

IUPAC name


2-chloro-4-(1,1-dimethylethyl)phenyl methyl methylphosphoramidate

SMILES


CC(C)(C)c1ccc(c(c1)Cl)OP(=O)(NC)OC

INCHI


InChI=1S/C12H19ClNO3P/c1-12(2,3)9-6-7-11(10(13)8-9)17-18(15,14-4)16-5/h6-8H,1-5H3,(H,14,15)

Physicochemical Properties

Molecular weight:

291.711

Molar refractivity:

76.458

Num. bonds:

18

Num. double bonds:

4

Num. triple bonds:

0

Num. heavy atoms:

18

Num. nitrogen atom:

1

Num. oxygen atoms:

3

Num. sulphur atoms :

0

Num. P atoms:

1

Num. halogen atoms:

1

Num. H-bond acc:

3

Num. H-bond donors:

1

Complexity of system:

18.06

Lipophilicity

ALogP:

2.248

MLogP:

2.12

XLogP:

2.499

Water Solubility

CLogS:

-4.087

Geometric

PPSA-1:

334.232

PNSA-1:

174.024

RPCS:

1.453

RNCS:

1.366

THSA:

436.494

TPSA:

71.762

RHSA:

0.859

RPSA:

0.141

Electrostatic

RPCG:

0.266

RNCG:

0.201

Flexibility

Num. Rot. bonds:

5

Frac. of Rot. bonds:

0.278

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

1

Num. rings:

1

Topological

topoRadius:

5

topoDiameter:

9

TopoPSA:

57.37
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.493

QEI:

0.795

Gau:

7.145