Molecule
ID:123877
General Information
Molecular Formula
C₉H₆ClNO
Molecular Mass
179.60304
Exact Mass
179.0137915
Charge
0
InChI
InChI=1S/C9H6ClNO/c10-9-3-1-2-7(4-9)8(5-11)6-12/h1-4,6,8H
InChIKey
UXUXZDDLLIRHKD-UHFFFAOYSA-N
Canonic Smiles
O=CC(c1cccc(c1)Cl)C#N
Isomeric Smiles
N#CC(c1cc(Cl)ccc1)C=O
Calculated Properties
JChem
Acid pKa
9.890286
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.8490326
LogD (pH = 7.4)
1.8476495
Log P
1.8490503
Molar Refractivity
46.516
Polarizability
17.646923
Polar Surface Area
40.86
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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