Molecule

ID:52812

General Information

Structure

MolImage

Molecular Formula

C₉H₇ClN₂

Molecular Mass

178.61828

Exact Mass

178.02977591

Charge

0

InChI

InChI=1S/C9H7ClN2/c10-7-2-3-8-6(5-7)1-4-9(11)12-8/h1-5H,(H2,11,12)

InChIKey

QXGSBXTUXCTJII-UHFFFAOYSA-N

Canonic Smiles

Clc1ccc2c(c1)ccc(n2)N

Isomeric Smiles

c1(ccc2c(c1)ccc(n2)N)Cl

Calculated Properties

JChem

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

2.3150446

LogD (pH = 7.4)

2.4975524

Log P

2.5004768

Molar Refractivity

49.798

Polarizability

19.944386

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