Molecule

ID:21637

General Information
Structure
MolImage
Molecular Formula
C₈H₉N₃O₄
Molecular Mass
211.17476
Exact Mass
211.05930578
Charge
0
InChI
InChI=1S/C8H9N3O4/c9-10-8(12)5-15-7-3-1-6(2-4-7)11(13)14/h1-4H,5,9H2,(H,10,12)
InChIKey
BDPKZWIKLVUGKS-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)COc1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1ccc(OCC(=O)NN)cc1)[O-]
Calculated Properties
JChem
Acid pKa
11.213469
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.12870367
LogD (pH = 7.4)
0.13004531
Log P
0.13012373
Molar Refractivity
51.2326
Polarizability
19.314043
Polar Surface Area
107.49
Rotatable Bonds
4
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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