Molecule

ID:63116

General Information

Structure

MolImage

Molecular Formula

C₆H₄ClN₃

Molecular Mass

153.56906

Exact Mass

153.00937482

Charge

0

InChI

InChI=1S/C6H4ClN3/c7-5-2-1-4-6(10-5)9-3-8-4/h1-3H,(H,8,9,10)

InChIKey

UWUBPQVLQOHMKF-UHFFFAOYSA-N

Canonic Smiles

Clc1ccc2c(n1)[nH]cn2

Isomeric Smiles

c12c(nc(Cl)cc1)[nH]cn2

Calculated Properties

JChem

Acid pKa

11.698554

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

1.2327634

LogD (pH = 7.4)

1.2334862

Log P

1.2335155

Molar Refractivity

38.6303

Polarizability

15.034643

Polar Surface Area

41.57

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