Molecule

ID:22327

General Information
Structure
MolImage
Molecular Formula
C₉H₆ClNO
Molecular Mass
179.60304
Exact Mass
179.0137915
Charge
0
InChI
InChI=1S/C9H6ClNO/c10-8-3-1-2-7-6(5-12)4-11-9(7)8/h1-5,11H
InChIKey
NHJNOJSRXQVQRT-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c[nH]c2c1cccc2Cl
Isomeric Smiles
[nH]1cc(c2cccc(c12)Cl)C=O
Calculated Properties
JChem
Acid pKa
12.4495
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.3885548
LogD (pH = 7.4)
2.388551
Log P
2.3885548
Molar Refractivity
48.5333
Polarizability
19.311907
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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