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Common name


nornicotine

Formula


C9H12N2

CAS


494-97-3

IUPAC name


3-(2S)-2-pyrrolidinylpyridine

SMILES


c1cc(cnc1)[C@@H]1CCCN1

INCHI


InChI=1S/C9H12N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7,9,11H,2,4,6H2/t9-/m0/s1

Physicochemical Properties

Molecular weight:

148.205

Molar refractivity:

37.4

Num. bonds:

12

Num. double bonds:

3

Num. triple bonds:

0

Num. heavy atoms:

11

Num. nitrogen atom:

2

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:

2

Complexity of system:

34.02

Lipophilicity

ALogP:

-2.671

MLogP:

2.23

XLogP:

0.588

Water Solubility

CLogS:

-2.329

Geometric

PPSA-1:

PNSA-1:

RPCS:

RNCS:

THSA:

TPSA:

RHSA:

RPSA:

Electrostatic

RPCG:

RNCG:

Flexibility

Num. Rot. bonds:

1

Frac. of Rot. bonds:

0.083

Photostability

Num. arom. bonds:

0

Num. arom. atoms:

0

Num. arom. rings:

1

Num. rings:

2

Topological

topoRadius:

3

topoDiameter:

6

TopoPSA:

16.61
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.695

QEI:

0.215

Gau:

2.748