Molecule

ID:85547

General Information
Structure
Molecular Formula
C₉H₆ClNO₂
Molecular Mass
195.60244
Exact Mass
195.00870612
Charge
0
InChI
InChI=1S/C9H6ClNO2/c1-4-2-5(10)3-6-7(4)11-9(13)8(6)12/h2-3H,1H3,(H,11,12,13)
InChIKey
LDFQLYHDZZPAGN-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(C)c2c(c1)C(=O)C(=O)N2
Isomeric Smiles
N1c2c(cc(cc2C(=O)C1=O)Cl)C
Calculated Properties
JChem
Acid pKa
8.950809
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.7188635
LogD (pH = 7.4)
2.7075694
Log P
2.7190096
Molar Refractivity
50.321
Polarizability
18.226395
Polar Surface Area
46.17
Rotatable Bonds
0
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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