Molecule

ID:14725

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O₂
Molecular Mass
176.17202
Exact Mass
176.05857751
Charge
0
InChI
InChI=1S/C9H8N2O2/c12-9(13)5-8-10-6-3-1-2-4-7(6)11-8/h1-4H,5H2,(H,10,11)(H,12,13)
InChIKey
GFTPLFVZKMIYAP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1nc2c([nH]1)cccc2
Isomeric Smiles
c1(nc2c([nH]1)cccc2)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.9394662
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.15202406
LogD (pH = 7.4)
-1.6588951
Log P
0.03338834
Molar Refractivity
45.7533
Polarizability
18.831999
Polar Surface Area
65.98
Rotatable Bonds
2
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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