Molecule

ID:87112

General Information
Structure
MolImage
Molecular Formula
C₅H₅N₃O₄
Molecular Mass
171.1109
Exact Mass
171.02800566
Charge
0
InChI
InChI=1S/C5H5N3O4/c1-7-4(8(11)12)3(2-6-7)5(9)10/h2H,1H3,(H,9,10)
InChIKey
XLSBYMROSSRRAV-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1n(C)ncc1C(=O)O
Isomeric Smiles
n1cc(c(n1C)[N+](=O)[O-])C(=O)O
Calculated Properties
JChem
Acid pKa
3.651084
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.7581413
LogD (pH = 7.4)
-3.2365792
Log P
0.087963976
Molar Refractivity
48.7956
Polarizability
13.457797
Polar Surface Area
100.94
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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