Molecule

ID:45251

General Information
Structure
MolImage
Molecular Formula
C₆H₃Cl₂NO₂
Molecular Mass
191.99952
Exact Mass
190.9540837
Charge
0
InChI
InChI=1S/C6H3Cl2NO2/c7-3-1-9-2-4(8)5(3)6(10)11/h1-2H,(H,10,11)
InChIKey
BUQPTOSHKHYHHB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(Cl)cncc1Cl
Isomeric Smiles
n1cc(c(C(=O)O)c(c1)Cl)Cl
Calculated Properties
JChem
Acid pKa
3.3688667
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.49623206
LogD (pH = 7.4)
-1.7893716
Log P
1.6212456
Molar Refractivity
40.7669
Polarizability
15.789592
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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