Molecule

ID:65004

General Information

Structure

MolImage

Molecular Formula

C₆H₄ClN₃

Molecular Mass

153.56906

Exact Mass

153.00937482

Charge

0

InChI

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

InChIKey

DHJMLXBBZRWBPW-UHFFFAOYSA-N

Canonic Smiles

Clc1nccc2c1nc[nH]2

Isomeric Smiles

n1ccc2c(c1Cl)nc[nH]2

Calculated Properties

JChem

Acid pKa

9.8276615

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

0.86433154

LogD (pH = 7.4)

0.8645779

Log P

0.8660534

Molar Refractivity

38.6777

Polarizability

15.711723

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