Molecule

ID:67723

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O₂
Molecular Mass
176.17202
Exact Mass
176.05857751
Charge
0
InChI
InChI=1S/C9H8N2O2/c1-11-5-10-7-3-2-6(9(12)13)4-8(7)11/h2-5H,1H3,(H,12,13)
InChIKey
GKPKZMOUMKZJSM-UHFFFAOYSA-N
Canonic Smiles
Cn1cnc2c1cc(cc2)C(=O)O
Isomeric Smiles
c1nc2c(n1C)cc(cc2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.2164552
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.1401782
LogD (pH = 7.4)
-1.5032784
Log P
-0.030202504
Molar Refractivity
47.1214
Polarizability
18.73196
Polar Surface Area
55.12
Rotatable Bonds
1
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
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Molecule Details
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References
Bioactivity
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