Molecule

ID:34720

General Information
Structure
MolImage
Molecular Formula
C₉H₆ClNO₂
Molecular Mass
195.60244
Exact Mass
195.00870612
Charge
0
InChI
InChI=1S/C9H6ClNO2/c10-6-1-2-7-5(3-6)4-8(11-7)9(12)13/h1-4,11H,(H,12,13)
InChIKey
FUQOTYRCMBZFOL-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)cc([nH]2)C(=O)O
Isomeric Smiles
c1([nH]c2c(c1)cc(cc2)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
3.6000593
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.358336
LogD (pH = 7.4)
-1.0893793
Log P
2.2536366
Molar Refractivity
49.083
Polarizability
19.735752
Polar Surface Area
53.09
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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