Molecule

ID:45196

General Information

Structure

Molecular Formula

C₉H₇ClN₂

Molecular Mass

178.61828

Exact Mass

178.02977591

Charge

0

InChI

InChI=1S/C9H7ClN2/c1-6-7-2-3-9(10)12-8(7)4-5-11-6/h2-5H,1H3

InChIKey

WRLQMYQERZRRTM-UHFFFAOYSA-N

Canonic Smiles

Clc1ccc2c(n1)ccnc2C

Isomeric Smiles

n1c2c(ccc1Cl)c(ncc2)C

Calculated Properties

JChem

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

1.7526213

LogD (pH = 7.4)

1.8671273

Log P

1.8688201

Molar Refractivity

48.28

Polarizability

19.738974

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