Molecule

ID:43569

General Information
Structure
Molecular Formula
C₇H₇N₃O₄
Molecular Mass
197.14818
Exact Mass
197.04365572
Charge
0
InChI
InChI=1S/C7H7N3O4/c8-9-7(12)4-2-1-3-5(6(4)11)10(13)14/h1-3,11H,8H2,(H,9,12)
InChIKey
VOIQCDFMTVQLRZ-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1cccc(c1O)[N+](=O)[O-]
Isomeric Smiles
c1ccc(c(c1C(=O)NN)O)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
5.176655
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
0.3310897
LogD (pH = 7.4)
-0.94980615
Log P
0.8138293
Molar Refractivity
48.9261
Polarizability
17.23997
Polar Surface Area
121.17
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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