Molecule

ID:44557

General Information
Structure
MolImage
Molecular Formula
C₆H₃Cl₂NO₂
Molecular Mass
191.99952
Exact Mass
190.9540837
Charge
0
InChI
InChI=1S/C6H3Cl2NO2/c7-4-1-5(8)9-2-3(4)6(10)11/h1-2H,(H,10,11)
InChIKey
ILMIEWNDXAKVNI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cnc(cc1Cl)Cl
Isomeric Smiles
c1(c(cc(nc1)Cl)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
3.6161795
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.038354058
LogD (pH = 7.4)
-1.4959128
Log P
1.8414228
Molar Refractivity
41.8282
Polarizability
15.807738
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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