Molecule

ID:34946

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O₂
Molecular Mass
176.17202
Exact Mass
176.05857751
Charge
0
InChI
InChI=1S/C9H8N2O2/c1-11-7-5-3-2-4-6(7)8(10-11)9(12)13/h2-5H,1H3,(H,12,13)
InChIKey
OVVDFORZEGKEJM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nn(c2c1cccc2)C
Isomeric Smiles
c1(nn(c2c1cccc2)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1175852
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.89103246
LogD (pH = 7.4)
-1.9954575
Log P
1.4634169
Molar Refractivity
58.1733
Polarizability
18.740368
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
No Data Available
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Molecule Details
References
Bioactivity
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