Molecule

ID:9682

General Information

Structure

Molecular Formula

C₉H₇ClN₂

Molecular Mass

178.61828

Exact Mass

178.02977591

Charge

0

InChI

InChI=1S/C9H7ClN2/c10-8-2-1-3-9(6-8)12-5-4-11-7-12/h1-7H

InChIKey

LEKTXVRARNYCNV-UHFFFAOYSA-N

Canonic Smiles

Clc1cccc(c1)n1cncc1

Isomeric Smiles

n1cn(c2cc(ccc2)Cl)cc1

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

1.1379957

LogD (pH = 7.4)

1.7409545

Log P

1.7789

Molar Refractivity

58.8112

Polarizability

19.275066

Polar Surface Area

17.82

Rotatable Bonds

1

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

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Molecular Spectra

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Molecule Details

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References

Bioactivity