Molecule
ID:92038
General Information
Molecular Formula
C₆H₃Cl₂NO₂
Molecular Mass
191.99952
Exact Mass
190.9540837
Charge
0
InChI
InChI=1S/C6H3Cl2NO2/c7-4-2-9-1-3(5(4)8)6(10)11/h1-2H,(H,10,11)
InChIKey
FLHXJEWJASHMBK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cncc(c1Cl)Cl
Isomeric Smiles
n1cc(c(c(c1)C(=O)O)Cl)Cl
Calculated Properties
JChem
Acid pKa
3.591372
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.28857037
LogD (pH = 7.4)
-1.7269411
Log P
1.6212456
Molar Refractivity
40.7669
Polarizability
15.785834
Polar Surface Area
50.19
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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