Molecule

ID:14972

General Information
Structure
MolImage
Molecular Formula
C₆H₃Cl₂NO₂
Molecular Mass
191.99952
Exact Mass
190.9540837
Charge
0
InChI
InChI=1S/C6H3Cl2NO2/c7-3-1-2-4(8)9-5(3)6(10)11/h1-2H,(H,10,11)
InChIKey
HUBANNPOLNYSAD-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(n1)C(=O)O)Cl
Isomeric Smiles
c1c(nc(c(c1)Cl)C(=O)O)Cl
Calculated Properties
JChem
Acid pKa
3.2026584
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.04775728
LogD (pH = 7.4)
-1.217745
Log P
2.2272732
Molar Refractivity
41.4562
Polarizability
15.813903
Polar Surface Area
50.19
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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