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Common name


anabasine

Formula


C10H14N2

CAS


494-52-0

IUPAC name


3-(2S)-2-piperidinylpyridine

SMILES


C1CCN[C@@H](C1)c1cccnc1

INCHI


InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2/t10-/m0/s1

Physicochemical Properties

Molecular weight:

162.232

Molar refractivity:

40.386

Num. bonds:

13

Num. double bonds:

3

Num. triple bonds:

0

Num. heavy atoms:

12

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:

37.02

Lipophilicity

ALogP:

-2.852

MLogP:

2.34

XLogP:

0.946

Water Solubility

CLogS:

-2.618

Geometric

PPSA-1:

PNSA-1:

RPCS:

RNCS:

THSA:

TPSA:

RHSA:

RPSA:

Electrostatic

RPCG:

RNCG:

Flexibility

Num. Rot. bonds:

1

Frac. of Rot. bonds:

0.077

Photostability

Num. arom. bonds:

0

Num. arom. atoms:

0

Num. arom. rings:

1

Num. rings:

2

Topological

topoRadius:

4

topoDiameter:

7

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:

0.22

Gau:

2.811