Molecule

ID:37025

General Information
Structure
MolImage
Molecular Formula
C₈H₉N₃O₄
Molecular Mass
211.17476
Exact Mass
211.05930578
Charge
0
InChI
InChI=1S/C8H9N3O4/c9-8(10-12)5-15-7-3-1-6(2-4-7)11(13)14/h1-4,12H,5H2,(H2,9,10)
InChIKey
ABSHCTYQDZZGFT-UHFFFAOYSA-N
Canonic Smiles
O/N=C(/COc1ccc(cc1)[N+](=O)[O-])\N
Isomeric Smiles
c1c(ccc(c1)OC/C(=N/O)/N)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
8.490941
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.49176446
LogD (pH = 7.4)
0.45935538
Log P
0.4932459
Molar Refractivity
51.6965
Polarizability
19.240438
Polar Surface Area
113.66
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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