Molecule

ID:30367

General Information
Structure
MolImage
Molecular Formula
C₉H₆ClNO₂
Molecular Mass
195.60244
Exact Mass
195.00870612
Charge
0
InChI
InChI=1S/C9H6ClNO2/c10-6-2-1-3-7-5(6)4-8(11-7)9(12)13/h1-4,11H,(H,12,13)
InChIKey
VXZHQADIRFFCMJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc2c([nH]1)cccc2Cl
Isomeric Smiles
c1(cc2c([nH]1)cccc2Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
3.6016138
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.3598357
LogD (pH = 7.4)
-1.0888342
Log P
2.2536366
Molar Refractivity
49.083
Polarizability
19.746609
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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