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Common name


butacarb

Formula


C16H25NO2

CAS


2655-19-8

IUPAC name


3,5-bis(1,1-dimethylethyl)phenyl N-methylcarbamate

SMILES


CC(C)(C)c1cc(cc(c1)OC(=O)NC)C(C)(C)C

INCHI


InChI=1S/C16H25NO2/c1-15(2,3)11-8-12(16(4,5)6)10-13(9-11)19-14(18)17-7/h8-10H,1-7H3,(H,17,18)

Physicochemical Properties

Molecular weight:

263.375

Molar refractivity:

80.586

Num. bonds:

19

Num. double bonds:

4

Num. triple bonds:

0

Num. heavy atoms:

19

Num. nitrogen atom:

1

Num. oxygen atoms:

2

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

2

Num. H-bond donors:

1

Complexity of system:

19.03

Lipophilicity

ALogP:

3.696

MLogP:

2.89

XLogP:

4.321

Water Solubility

CLogS:

-4.012

Geometric

PPSA-1:

397.054

PNSA-1:

179.098

RPCS:

1.874

RNCS:

4.438

THSA:

492.406

TPSA:

83.745

RHSA:

0.855

RPSA:

0.145

Electrostatic

RPCG:

0.263

RNCG:

0.203

Flexibility

Num. Rot. bonds:

5

Frac. of Rot. bonds:

0.263

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:

1.624

QEI:

0.695

Gau:

6.226