Molecule

ID:13951

General Information
Structure
MolImage
Molecular Formula
C₅H₅N₃O₄
Molecular Mass
171.1109
Exact Mass
171.02800566
Charge
0
InChI
InChI=1S/C5H5N3O4/c1-7-4(5(9)10)3(2-6-7)8(11)12/h2H,1H3,(H,9,10)
InChIKey
ANGMMUPJSXUXGY-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cnn(c1C(=O)O)C
Isomeric Smiles
c1(c(n(nc1)C)C(=O)O)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
3.501599
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.1400113
LogD (pH = 7.4)
-3.4764125
Log P
-0.0813259
Molar Refractivity
48.4156
Polarizability
13.455708
Polar Surface Area
98.26
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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