Molecule

ID:45023

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₂
Molecular Mass
163.17326
Exact Mass
163.06332853
Charge
0
InChI
InChI=1S/C9H9NO2/c10-6-3-1-2-5-7(11)4-8(12)9(5)6/h1-3,7,11H,4,10H2
InChIKey
BKELERWEBOXGSB-UHFFFAOYSA-N
Canonic Smiles
OC1CC(=O)c2c1cccc2N
Isomeric Smiles
C1(=O)c2c(C(C1)O)cccc2N
Calculated Properties
JChem
Acid pKa
13.995615
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.5824993
LogD (pH = 7.4)
0.5827235
Log P
0.5827264
Molar Refractivity
45.7876
Polarizability
16.937374
Polar Surface Area
63.32
Rotatable Bonds
0
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
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References
Bioactivity
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