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Common name


acrylonitrile

Formula


C3H3N

CAS


107-13-1

IUPAC name


2-propenenitrile

SMILES


C=CC#N

INCHI


InChI=1S/C3H3N/c1-2-3-4/h2H,1H2

Physicochemical Properties

Molecular weight:

53.063

Molar refractivity:

16.271

Num. bonds:

3

Num. double bonds:

1

Num. triple bonds:

1

Num. heavy atoms:

4

Num. nitrogen atom:

1

Num. oxygen atoms:

0

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:

3.01

Lipophilicity

ALogP:

0.636

MLogP:

1.68

XLogP:

0.32

Water Solubility

CLogS:

-0.213

Geometric

PPSA-1:

213.346

PNSA-1:

113.235

RPCS:

21.239

RNCS:

50.296

THSA:

259.135

TPSA:

67.446

RHSA:

0.793

RPSA:

0.207

Electrostatic

RPCG:

0.417

RNCG:

0.746

Flexibility

Num. Rot. bonds:

0

Frac. of Rot. bonds:

0

Photostability

Num. arom. bonds:

0

Num. arom. atoms:

0

Num. arom. rings:

0

Num. rings:

0

Topological

topoRadius:

2

topoDiameter:

3

TopoPSA:

23.79
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

4.472

QEI:

0.478

Gau:

3.353