Molecule

ID:59226

General Information

Structure

Molecular Formula

C₈H₅ClN₂O

Molecular Mass

180.5911

Exact Mass

180.00904047

Charge

0

InChI

InChI=1S/C8H5ClN2O/c9-8-10-7(12-11-8)6-4-2-1-3-5-6/h1-5H

InChIKey

KQNDRQCJJPCDJO-UHFFFAOYSA-N

Canonic Smiles

Clc1noc(n1)c1ccccc1

Isomeric Smiles

o1c(nc(n1)Cl)c1ccccc1

Calculated Properties

JChem

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

2.584592

LogD (pH = 7.4)

2.584592

Log P

2.584592

Molar Refractivity

57.2743

Polarizability

17.756037

Polar Surface Area

38.92

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