Molecule

ID:63393

General Information

Structure

MolImage

Molecular Formula

C₇H₅ClN₂

Molecular Mass

152.581

Exact Mass

152.01412585

Charge

0

InChI

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

InChIKey

XAIYMAHUJMVDHR-UHFFFAOYSA-N

Canonic Smiles

Clc1ncc2c(c1)cc[nH]2

Isomeric Smiles

c1c2c(cnc(Cl)c2)[nH]c1

Calculated Properties

JChem

Acid pKa

14.343433

H Acceptors

1

H Donor

1

LogD (pH = 5.5)

1.6785247

LogD (pH = 7.4)

1.6785568

Log P

1.6785573

Molar Refractivity

40.8537

Polarizability

16.56227

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