Molecule

ID:63205

General Information

Structure

Molecular Formula

C₇H₅ClN₂

Molecular Mass

152.581

Exact Mass

152.01412585

Charge

0

InChI

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

InChIKey

VUZQHUVRBPILAX-UHFFFAOYSA-N

Canonic Smiles

Clc1ccc2c(c1)[nH]nc2

Isomeric Smiles

n1cc2c(cc(cc2)Cl)[nH]1

Calculated Properties

JChem

Acid pKa

11.538429

H Acceptors

1

H Donor

1

LogD (pH = 5.5)

1.900332

LogD (pH = 7.4)

1.9003214

Log P

1.9003524

Molar Refractivity

40.8779

Polarizability

16.5022

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