Molecule
ID:101985
General Information
Molecular Formula
C₁₂H₉Cl₂NO₂
Molecular Mass
270.11136
Exact Mass
269.00103389
Charge
0
InChI
InChI=1S/C12H9Cl2NO2/c1-6(16)10-7(2)17-15-12(10)8-4-3-5-9(13)11(8)14/h3-5H,1-2H3
InChIKey
VWECBLGTBWWGEG-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1c(C)onc1c1cccc(c1Cl)Cl
Isomeric Smiles
c1(c(c(on1)C)C(=O)C)c1c(c(Cl)ccc1)Cl
Calculated Properties
JChem
Acid pKa
14.41525
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.3361645
LogD (pH = 7.4)
3.336165
Log P
3.3361652
Molar Refractivity
67.4263
Polarizability
26.576681
Polar Surface Area
43.1
Rotatable Bonds
2
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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