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Common name


mecarphon

Formula


C7H14NO4PS2

CAS


29173-31-7

IUPAC name


methyl 3,7-dimethyl-6-oxo-2-oxa-4-thia-7-aza-3-phosphaoctan-8-oate 3-sulfide

SMILES


CN(C(=O)CSP(=S)(C)OC)C(=O)OC

INCHI


InChI=1S/C7H14NO4PS2/c1-8(7(10)11-2)6(9)5-15-13(4,14)12-3/h5H2,1-4H3

Physicochemical Properties

Molecular weight:

271.294

Molar refractivity:

60.791

Num. bonds:

14

Num. double bonds:

4

Num. triple bonds:

0

Num. heavy atoms:

15

Num. nitrogen atom:

1

Num. oxygen atoms:

4

Num. sulphur atoms :

2

Num. P atoms:

1

Num. halogen atoms:

0

Num. H-bond acc:

5

Num. H-bond donors:

0

Complexity of system:

14.08

Lipophilicity

ALogP:

0.794

MLogP:

1.35

XLogP:

1.721

Water Solubility

CLogS:

-0.881

Geometric

PPSA-1:

416.996

PNSA-1:

172.506

RPCS:

3.644

RNCS:

3.692

THSA:

475.774

TPSA:

113.729

RHSA:

0.807

RPSA:

0.193

Electrostatic

RPCG:

0.239

RNCG:

0.223

Flexibility

Num. Rot. bonds:

6

Frac. of Rot. bonds:

0.429

Photostability

Num. arom. bonds:

0

Num. arom. atoms:

0

Num. arom. rings:

0

Num. rings:

0

Topological

topoRadius:

5

topoDiameter:

9

TopoPSA:

119.8
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.828

QEI:

0.818

Gau:

5.288