Molecule
ID:34088
General Information
Molecular Formula
C₉H₆ClNO₂
Molecular Mass
195.60244
Exact Mass
195.00870612
Charge
0
InChI
InChI=1S/C9H6ClNO2/c10-6-3-1-2-5-4-7(9(12)13)11-8(5)6/h1-4,11H,(H,12,13)
InChIKey
NVKAHBFPKVINGE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc2c([nH]1)c(Cl)ccc2
Isomeric Smiles
[nH]1c(cc2c1c(Cl)ccc2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.603663
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.36181337
LogD (pH = 7.4)
-1.0880932
Log P
2.2536366
Molar Refractivity
49.083
Polarizability
19.754814
Polar Surface Area
53.09
Rotatable Bonds
1
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
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Related Proteins
No Data Available
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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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