Molecule

ID:61858

General Information
Structure
MolImage
Molecular Formula
C₉H₈ClNO₂
Molecular Mass
197.61832
Exact Mass
197.02435618
Charge
0
InChI
InChI=1S/C9H8ClNO2/c1-4-2-5-3-11-9(13)6(5)7(10)8(4)12/h2,12H,3H2,1H3,(H,11,13)
InChIKey
QVDBWIVQDRJMDO-UHFFFAOYSA-N
Canonic Smiles
O=C1NCc2c1c(Cl)c(c(c2)C)O
Isomeric Smiles
c12c(c(c(cc1CNC2=O)C)O)Cl
Calculated Properties
JChem
Acid pKa
7.7783427
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.6104244
LogD (pH = 7.4)
1.4621539
Log P
1.6126902
Molar Refractivity
50.4146
Polarizability
18.61197
Polar Surface Area
49.33
Rotatable Bonds
0
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
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Molecule Details
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References
Bioactivity
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