Molecule

ID:118525

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₂
Molecular Mass
163.17326
Exact Mass
163.06332853
Charge
0
InChI
InChI=1S/C9H9NO2/c1-12-7-2-3-8-6(4-7)5-10-9(8)11/h2-4H,5H2,1H3,(H,10,11)
InChIKey
VVXUPZRABQQCKL-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)CNC2=O
Isomeric Smiles
C1(=O)NCc2c1ccc(c2)OC
Calculated Properties
JChem
Acid pKa
13.363416
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.6411181
LogD (pH = 7.4)
0.6411178
Log P
0.6411182
Molar Refractivity
45.0509
Polarizability
16.795557
Polar Surface Area
38.33
Rotatable Bonds
1
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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