Molecule

ID:65092

General Information

Structure

MolImage

Molecular Formula

C₉H₄ClN₃

Molecular Mass

189.60116

Exact Mass

189.00937482

Charge

0

InChI

InChI=1S/C9H4ClN3/c10-9-7-3-6(4-11)1-2-8(7)12-5-13-9/h1-3,5H

InChIKey

PQJUTOVJNYMGFX-UHFFFAOYSA-N

Canonic Smiles

N#Cc1ccc2c(c1)c(Cl)ncn2

Isomeric Smiles

c1(ccc2c(c1)c(ncn2)Cl)C#N

Calculated Properties

JChem

H Acceptors

3

H Donor

0

LogD (pH = 5.5)

2.1053736

LogD (pH = 7.4)

2.1053805

Log P

2.1053805

Molar Refractivity

50.3882

Polarizability

19.820618

Polar Surface Area

49.57

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