Molecule

ID:63151

General Information
Structure
Molecular Formula
C₉H₈N₂O₂
Molecular Mass
176.17202
Exact Mass
176.05857751
Charge
0
InChI
InChI=1S/C9H8N2O2/c1-11-8-3-2-6(9(12)13)4-7(8)5-10-11/h2-5H,1H3,(H,12,13)
InChIKey
VWIWCHCBXWBREL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc2c(c1)cnn2C
Isomeric Smiles
n1cc2c(ccc(c2)C(=O)O)n1C
Calculated Properties
JChem
Acid pKa
3.953253
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.4770693
LogD (pH = 7.4)
-2.1078234
Log P
1.0775666
Molar Refractivity
58.5453
Polarizability
18.723698
Polar Surface Area
55.12
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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