Molecule

ID:58746

General Information
Structure
MolImage
Molecular Formula
C₉H₇N₃O₂
Molecular Mass
189.17078
Exact Mass
189.05382648
Charge
0
InChI
InChI=1S/C9H7N3O2/c13-9(14)8-10-7(11-12-8)6-4-2-1-3-5-6/h1-5H,(H,13,14)(H,10,11,12)
InChIKey
GFGNJPGMLRGJBI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nc([nH]n1)c1ccccc1
Isomeric Smiles
c1(nc([nH]n1)c1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1072388
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.3892874
LogD (pH = 7.4)
-2.2281942
Log P
0.9542222
Molar Refractivity
61.064
Polarizability
18.896225
Polar Surface Area
78.87
Rotatable Bonds
2
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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