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Common name


alanycarb

Formula


C17H25N3O4S2

CAS


83130-01-2

IUPAC name


ethyl (3Z)-3,7-dimethyl-6-oxo-9-(phenylmethyl)-5-oxa-2,8-dithia-4,7,9-triazadodec-3-en-12-oate

SMILES


CC(=NOC(=O)N(C)SN(C)C(=O)ON=C(C)SC)SC

INCHI


InChI=1S/C10H18N4O4S3/c1-7(19-5)11-17-9(15)13(3)21-14(4)10(16)18-12-8(2)20-6/h1-6H3

Physicochemical Properties

Molecular weight:

399.528

Molar refractivity:

110.286

Num. bonds:

26

Num. double bonds:

6

Num. triple bonds:

0

Num. heavy atoms:

26

Num. nitrogen atom:

3

Num. oxygen atoms:

4

Num. sulphur atoms :

2

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

4

Num. H-bond donors:

0

Complexity of system:

26.09

Lipophilicity

ALogP:

2.887

MLogP:

2.34

XLogP:

2.949

Water Solubility

CLogS:

-3.097

Geometric

PPSA-1:

511.135

PNSA-1:

212.727

RPCS:

0.742

RNCS:

1.961

THSA:

641.973

TPSA:

81.889

RHSA:

0.887

RPSA:

0.113

Electrostatic

RPCG:

0.187

RNCG:

0.158

Flexibility

Num. Rot. bonds:

13

Frac. of Rot. bonds:

0.5

Photostability

Num. arom. bonds:

7

Num. arom. atoms:

8

Num. arom. rings:

1

Num. rings:

1

Topological

topoRadius:

7

topoDiameter:

14

TopoPSA:

118.8
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.118

QEI:

0.561

Gau:

4.598