Molecule

ID:42581

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉Cl₂NO₂
Molecular Mass
270.11136
Exact Mass
269.00103389
Charge
0
InChI
InChI=1S/C12H9Cl2NO2/c1-2-17-12(16)9(7-15)5-8-3-4-10(13)6-11(8)14/h3-6H,2H2,1H3/b9-5+
InChIKey
HDHAZBAICIKTCX-WEVVVXLNSA-N
Canonic Smiles
CCOC(=O)/C(=C/c1ccc(cc1Cl)Cl)/C#N
Isomeric Smiles
c1c(ccc(c1Cl)/C=C(/C(=O)OCC)\C#N)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.8920696
LogD (pH = 7.4)
3.8920696
Log P
3.8920696
Molar Refractivity
67.2408
Polarizability
25.622742
Polar Surface Area
50.09
Rotatable Bonds
4
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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