Molecule

ID:17912

General Information
Structure
MolImage
Molecular Formula
C₉H₆ClNO₂
Molecular Mass
195.60244
Exact Mass
195.00870612
Charge
0
InChI
InChI=1S/C9H6ClNO2/c10-6-2-1-5-3-8(9(12)13)11-7(5)4-6/h1-4,11H,(H,12,13)
InChIKey
BKPSJOSKWKTWAG-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)[nH]c(c2)C(=O)O
Isomeric Smiles
c12c([nH]c(c1)C(=O)O)cc(cc2)Cl
Calculated Properties
JChem
Acid pKa
3.599901
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.3581835
LogD (pH = 7.4)
-1.0894321
Log P
2.2536366
Molar Refractivity
49.083
Polarizability
19.737621
Polar Surface Area
53.09
Rotatable Bonds
1
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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