Molecule

ID:87396

General Information

Structure

Molecular Formula

C₈H₇ClN₂

Molecular Mass

166.60758

Exact Mass

166.02977591

Charge

0

InChI

InChI=1S/C8H7ClN2/c9-4-6-1-2-8-7(3-6)5-10-11-8/h1-3,5H,4H2,(H,10,11)

InChIKey

MINWBKTYJNPQBH-UHFFFAOYSA-N

Canonic Smiles

ClCc1ccc2c(c1)cn[nH]2

Isomeric Smiles

n1cc2cc(ccc2[nH]1)CCl

Calculated Properties

JChem

Acid pKa

12.113062

H Acceptors

1

H Donor

1

LogD (pH = 5.5)

1.8835299

LogD (pH = 7.4)

1.8835413

Log P

1.8835498

Molar Refractivity

45.94

Polarizability

18.291143

Polar Surface Area

28.68

Rotatable Bonds

1

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