Molecule

ID:67161

General Information

Structure

Molecular Formula

C₉H₆Cl₂N₂

Molecular Mass

213.06334

Exact Mass

211.99080356

Charge

0

InChI

InChI=1S/C9H6Cl2N2/c10-6-2-3-7-5(9(6)12)1-4-8(11)13-7/h1-4H,12H2

InChIKey

TVPGXEHODHDXJW-UHFFFAOYSA-N

Canonic Smiles

Clc1ccc2c(n1)ccc(c2N)Cl

Isomeric Smiles

n1c(ccc2c(c(ccc12)Cl)N)Cl

Calculated Properties

JChem

Acid pKa

19.151129

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

2.7301753

LogD (pH = 7.4)

2.73024

Log P

2.730241

Molar Refractivity

55.3506

Polarizability

21.873629

Polar Surface Area

38.91

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