Molecule

ID:66907

General Information

Structure

Molecular Formula

C₇H₄ClN₃

Molecular Mass

165.57976

Exact Mass

165.00937482

Charge

0

InChI

InChI=1S/C7H4ClN3/c8-7-6-5(1-2-11-7)9-3-4-10-6/h1-4H

InChIKey

NUBUQZAPGNANJA-UHFFFAOYSA-N

Canonic Smiles

Clc1nccc2c1nccn2

Isomeric Smiles

c12c(nccn1)c(ncc2)Cl

Calculated Properties

JChem

H Acceptors

3

H Donor

0

LogD (pH = 5.5)

0.9054101

LogD (pH = 7.4)

0.90562505

Log P

0.9056278

Molar Refractivity

41.1596

Polarizability

17.112478

Polar Surface Area

38.67

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

No Data Available

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Molecule Details

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References

Bioactivity