Molecule

ID:83166

General Information
Structure
Molecular Formula
C₁₂H₁₀ClNO₃
Molecular Mass
251.6657
Exact Mass
251.03492087
Charge
0
InChI
InChI=1S/C12H10ClNO3/c1-7-10(12(13)15)11(14-17-7)8-3-5-9(16-2)6-4-8/h3-6H,1-2H3
InChIKey
FABGSPUDPOKWCR-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1noc(c1C(=O)Cl)C
Isomeric Smiles
n1c(c2ccc(cc2)OC)c(c(o1)C)C(=O)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.6036685
LogD (pH = 7.4)
2.6036694
Log P
2.6036694
Molar Refractivity
64.9918
Polarizability
25.315018
Polar Surface Area
52.33
Rotatable Bonds
3
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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