Molecule

ID:28529

General Information
Structure
MolImage
Molecular Formula
C₉H₆N₄O₄
Molecular Mass
234.16834
Exact Mass
234.03890469
Charge
0
InChI
InChI=1S/C9H6N4O4/c14-9(15)7-2-1-6(13(16)17)3-8(7)12-4-10-11-5-12/h1-5H,(H,14,15)
InChIKey
SPYSHOYBTKCTJC-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(c(c1)n1cnnc1)C(=O)O
Isomeric Smiles
c1(c(C(=O)O)ccc([N+](=O)[O-])c1)n1cnnc1
Calculated Properties
JChem
Acid pKa
2.9999619
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-3.1108997
LogD (pH = 7.4)
-4.202074
Log P
-0.9302466
Molar Refractivity
68.8035
Polarizability
20.888416
Polar Surface Area
113.83
Rotatable Bonds
3
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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