Molecule

ID:15864

General Information
Structure
MolImage
Molecular Formula
C₉H₆ClNO
Molecular Mass
179.60304
Exact Mass
179.0137915
Charge
0
InChI
InChI=1S/C9H6ClNO/c10-9-7(5-12)6-3-1-2-4-8(6)11-9/h1-5,11H
InChIKey
XYSSNBNFOBVMAU-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(Cl)[nH]c2c1cccc2
Isomeric Smiles
c1(c([nH]c2c1cccc2)Cl)C=O
Calculated Properties
JChem
Acid pKa
10.892093
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.103564
LogD (pH = 7.4)
2.1034427
Log P
2.1035655
Molar Refractivity
48.5344
Polarizability
19.32709
Polar Surface Area
32.86
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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