Molecule

ID:86616

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉Cl₂NO₂
Molecular Mass
270.11136
Exact Mass
269.00103389
Charge
0
InChI
InChI=1S/C12H9Cl2NO2/c1-6(16)11-7(2)17-15-12(11)9-4-3-8(13)5-10(9)14/h3-5H,1-2H3
InChIKey
NPCSVHWOVWPJOV-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)Cl)c1noc(c1C(=O)C)C
Isomeric Smiles
n1c(c2c(cc(cc2)Cl)Cl)c(c(o1)C)C(=O)C
Calculated Properties
JChem
Acid pKa
14.415625
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
26.55111
Polar Surface Area
43.1
Rotatable Bonds
2
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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