Molecule

ID:81068

General Information
Structure
Molecular Formula
C₁₃H₁₀ClNO₂
Molecular Mass
247.677
Exact Mass
247.04000625
Charge
0
InChI
InChI=1S/C13H10ClNO2/c14-11-7-6-10(13(16)8-11)9-15(17)12-4-2-1-3-5-12/h1-9,16H
InChIKey
WZQIMZPVKAMKJV-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)O)/C=[N+](/c1ccccc1)\[O-]
Isomeric Smiles
[N+](=C\c1c(cc(cc1)Cl)O)(/c1ccccc1)\[O-]
Calculated Properties
JChem
Acid pKa
7.9088726
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.5620012
LogD (pH = 7.4)
3.4474857
Log P
3.5637639
Molar Refractivity
78.0169
Polarizability
25.485697
Polar Surface Area
48.98
Rotatable Bonds
2
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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