Molecule

ID:66949

General Information

Structure

MolImage

Molecular Formula

C₈H₆ClN₃

Molecular Mass

179.60634

Exact Mass

179.02502489

Charge

0

InChI

InChI=1S/C8H6ClN3/c9-5-1-2-7-6(3-5)8(10)12-4-11-7/h1-4H,(H2,10,11,12)

InChIKey

KMYOLSIBCDCWQQ-UHFFFAOYSA-N

Canonic Smiles

Clc1ccc2c(c1)c(N)ncn2

Isomeric Smiles

n1cnc(c2cc(ccc12)Cl)N

Calculated Properties

JChem

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

1.7790799

LogD (pH = 7.4)

1.7944393

Log P

1.7946388

Molar Refractivity

48.6192

Polarizability

19.043686

Polar Surface Area

51.8

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