Molecule

ID:60429

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O₂
Molecular Mass
176.17202
Exact Mass
176.05857751
Charge
0
InChI
InChI=1S/C9H8N2O2/c1-6(12)11-8-5-3-2-4-7(8)10-9(11)13/h2-5H,1H3,(H,10,13)
InChIKey
PAEZCOSIWFZPEG-UHFFFAOYSA-N
Canonic Smiles
CC(=O)n1c(O)nc2c1cccc2
Isomeric Smiles
n1(c(nc2c1cccc2)O)C(=O)C
Calculated Properties
JChem
Acid pKa
9.247383
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.9599211
LogD (pH = 7.4)
0.9539669
Log P
0.9599978
Molar Refractivity
45.693
Polarizability
18.992014
Polar Surface Area
55.12
Rotatable Bonds
0
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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