Molecule

ID:35951

General Information
Structure
Molecular Formula
C₉H₆ClNO
Molecular Mass
179.60304
Exact Mass
179.0137915
Charge
0
InChI
InChI=1S/C9H6ClNO/c10-7-1-2-9-8(3-7)6(5-12)4-11-9/h1-5,11H
InChIKey
YXEXOIGXNYITQH-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c[nH]c2c1cc(Cl)cc2
Isomeric Smiles
c1(ccc2[nH]cc(c2c1)C=O)Cl
Calculated Properties
JChem
Acid pKa
13.427614
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.3885548
LogD (pH = 7.4)
2.3885543
Log P
2.3885548
Molar Refractivity
48.5333
Polarizability
19.292683
Polar Surface Area
32.86
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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