Molecule

ID:111995

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₃
Molecular Mass
179.17266
Exact Mass
179.05824315
Charge
0
InChI
InChI=1S/C9H9NO3/c1-6(11)10-7-2-3-8-9(4-7)13-5-12-8/h2-4H,5H2,1H3,(H,10,11)
InChIKey
CGLCDOZYDURWIG-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccc2c(c1)OCO2
Isomeric Smiles
CC(=O)Nc1ccc2OCOc2c1
Calculated Properties
JChem
Acid pKa
14.396192
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.83418965
LogD (pH = 7.4)
0.8341896
Log P
0.83418965
Molar Refractivity
46.6879
Polarizability
17.707335
Polar Surface Area
47.56
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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