Molecule

ID:90133

General Information
Structure
MolImage
Molecular Formula
C₉H₇N₃O₃
Molecular Mass
205.17018
Exact Mass
205.0487411
Charge
0
InChI
InChI=1S/C9H7N3O3/c1-6(13)11-9-3-2-8(12(14)15)4-7(9)5-10-11/h2-5H,1H3
InChIKey
JWCNYGFAYNMHPZ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc2c(c1)cnn2C(=O)C
Isomeric Smiles
n1(c2ccc(cc2cn1)[N+](=O)[O-])C(=O)C
Calculated Properties
JChem
Acid pKa
18.981016
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.55610096
LogD (pH = 7.4)
0.55610096
Log P
0.55610096
Molar Refractivity
52.6681
Polarizability
20.277973
Polar Surface Area
80.71
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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