Molecule

ID:63459

General Information

Structure

Molecular Formula

C₇H₅ClN₂

Molecular Mass

152.581

Exact Mass

152.01412585

Charge

0

InChI

InChI=1S/C7H5ClN2/c8-6-3-9-4-7-5(6)1-2-10-7/h1-4,10H

InChIKey

UMYWTYDKYPYCGX-UHFFFAOYSA-N

Canonic Smiles

Clc1cncc2c1cc[nH]2

Isomeric Smiles

c1c2c(cncc2Cl)[nH]c1

Calculated Properties

JChem

Acid pKa

13.553488

H Acceptors

1

H Donor

1

LogD (pH = 5.5)

1.4491566

LogD (pH = 7.4)

1.4582621

Log P

1.4583801

Molar Refractivity

39.7924

Polarizability

16.535257

Polar Surface Area

28.68

Rotatable Bonds

0

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