Molecule

ID:67751

General Information

Structure

Molecular Formula

C₉H₇ClN₂O

Molecular Mass

194.61768

Exact Mass

194.02469053

Charge

0

InChI

InChI=1S/C9H7ClN2O/c1-13-7-4-2-3-6-8(7)11-5-12-9(6)10/h2-5H,1H3

InChIKey

BIGSOYZPKXOBJZ-UHFFFAOYSA-N

Canonic Smiles

COc1cccc2c1ncnc2Cl

Isomeric Smiles

n1cnc(c2cccc(c12)OC)Cl

Calculated Properties

JChem

H Acceptors

3

H Donor

0

LogD (pH = 5.5)

2.0916128

LogD (pH = 7.4)

2.091613

Log P

2.091613

Molar Refractivity

51.1298

Polarizability

20.508402

Polar Surface Area

35.01

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