Molecule

ID:76122

General Information
Structure
MolImage
Molecular Formula
C₉H₆ClNO
Molecular Mass
179.60304
Exact Mass
179.0137915
Charge
0
InChI
InChI=1S/C9H6ClNO/c10-8-3-1-7(2-4-8)9-5-11-6-12-9/h1-6H
InChIKey
PJKPHOIIYXTDIA-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)c1ocnc1
Isomeric Smiles
o1cncc1c1ccc(cc1)Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.0864022
LogD (pH = 7.4)
2.0864084
Log P
2.0864084
Molar Refractivity
46.5859
Polarizability
19.1225
Polar Surface Area
26.03
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
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