Molecule

ID:42775

General Information
Structure
MolImage
Molecular Formula
C₉H₇NO₂
Molecular Mass
161.15738
Exact Mass
161.04767847
Charge
0
InChI
InChI=1S/C9H7NO2/c1-6(11)7-3-2-4-8-9(7)12-5-10-8/h2-5H,1H3
InChIKey
BYSSJALSRCHLPG-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1cccc2c1ocn2
Isomeric Smiles
c1(c2ocnc2ccc1)C(=O)C
Calculated Properties
JChem
Acid pKa
15.090374
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.87751263
LogD (pH = 7.4)
0.87751293
Log P
0.87751293
Molar Refractivity
43.1259
Polarizability
17.564772
Polar Surface Area
43.1
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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