Molecule

ID:68486

General Information
Structure
Molecular Formula
C₆H₃Cl₂NO₂
Molecular Mass
191.99952
Exact Mass
190.9540837
Charge
0
InChI
InChI=1S/C6H3Cl2NO2/c7-3-1-4(6(10)11)9-5(8)2-3/h1-2H,(H,10,11)
InChIKey
AYYUSDKNXRPJBH-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(Cl)nc(c1)C(=O)O
Isomeric Smiles
c1(cc(cc(n1)Cl)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
3.517955
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.25243545
LogD (pH = 7.4)
-1.1428084
Log P
2.2272732
Molar Refractivity
41.4562
Polarizability
15.794217
Polar Surface Area
50.19
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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