Molecule

ID:102478

General Information
Structure
MolImage
Molecular Formula
C₈H₉N₃O₃
Molecular Mass
195.17536
Exact Mass
195.06439116
Charge
0
InChI
InChI=1S/C8H9N3O3/c1-5(12)10-8-3-2-6(11(13)14)4-7(8)9/h2-4H,9H2,1H3,(H,10,12)
InChIKey
OSPPRBGGVRKEJL-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccc(cc1N)[N+](=O)[O-]
Isomeric Smiles
CC(=O)Nc1ccc(cc1N)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
13.276327
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.32198718
LogD (pH = 7.4)
0.32201353
Log P
0.32201442
Molar Refractivity
52.9461
Polarizability
18.29979
Polar Surface Area
100.94
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
References
Bioactivity
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