Molecule

ID:85236

General Information
Structure
MolImage
Molecular Formula
C₁₂H₇Cl₂NO₂
Molecular Mass
268.09548
Exact Mass
266.98538383
Charge
0
InChI
InChI=1S/C12H7Cl2NO2/c13-10-4-1-8(2-5-10)11(14)6-3-9(7-15)12(16)17/h1-6H,(H,16,17)
InChIKey
CZUFLFTWQQXNQN-UHFFFAOYSA-N
Canonic Smiles
N#C/C(=C\C=C(\c1ccc(cc1)Cl)/Cl)/C(=O)O
Isomeric Smiles
N#C/C(=C\C=C(\c1ccc(cc1)Cl)/Cl)/C(=O)O
Calculated Properties
JChem
Acid pKa
3.2432997
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.99674755
LogD (pH = 7.4)
-0.2042387
Log P
3.2332683
Molar Refractivity
67.9531
Polarizability
25.086763
Polar Surface Area
61.09
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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