Molecule

ID:79054

General Information
Structure
MolImage
Molecular Formula
C₉H₆ClNO
Molecular Mass
179.60304
Exact Mass
179.0137915
Charge
0
InChI
InChI=1S/C9H6ClNO/c10-7-3-1-6-2-4-9(12)11-8(6)5-7/h1-5H,(H,11,12)
InChIKey
SDRJFDTZVULXDE-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)[nH]c(=O)cc2
Isomeric Smiles
[nH]1c(=O)ccc2c1cc(cc2)Cl
Calculated Properties
JChem
Acid pKa
13.653828
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.201187
LogD (pH = 7.4)
2.201187
Log P
2.2011871
Molar Refractivity
50.084
Polarizability
18.023169
Polar Surface Area
29.1
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
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