Molecule

ID:66599

General Information

Structure

Molecular Formula

C₈H₄Cl₂N₂

Molecular Mass

199.03676

Exact Mass

197.9751535

Charge

0

InChI

InChI=1S/C8H4Cl2N2/c9-5-1-2-7-6(3-5)8(10)12-4-11-7/h1-4H

InChIKey

JEBCOVKUVLFOGR-UHFFFAOYSA-N

Canonic Smiles

Clc1ccc2c(c1)c(Cl)ncn2

Isomeric Smiles

n1cnc(c2cc(ccc12)Cl)Cl

Calculated Properties

JChem

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

2.8533275

LogD (pH = 7.4)

2.853329

Log P

2.8533292

Molar Refractivity

49.4714

Polarizability

19.859003

Polar Surface Area

25.78

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