Molecule

ID:68136

General Information
Structure
Molecular Formula
C₁₁H₁₀ClNO₂
Molecular Mass
223.6556
Exact Mass
223.04000625
Charge
0
InChI
InChI=1S/C11H10ClNO2/c1-2-15-11(14)10-5-7-3-4-8(12)6-9(7)13-10/h3-6,13H,2H2,1H3
InChIKey
FSMZLIBWSAMADK-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cc2c([nH]1)cc(cc2)Cl
Isomeric Smiles
[nH]1c(cc2ccc(cc12)Cl)C(=O)OCC
Calculated Properties
JChem
Acid pKa
10.891038
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.956337
LogD (pH = 7.4)
2.9562156
Log P
2.9563386
Molar Refractivity
58.6007
Polarizability
23.665775
Polar Surface Area
42.09
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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