Molecule

ID:76728

General Information
Structure
MolImage
Molecular Formula
C₆H₇N₃O₄
Molecular Mass
185.13748
Exact Mass
185.04365572
Charge
0
InChI
InChI=1S/C6H7N3O4/c1-3-7-5(9(12)13)4(6(10)11)8(3)2/h1-2H3,(H,10,11)
InChIKey
SBWTUWFTYZFCSZ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1nc(n(c1C(=O)O)C)C
Isomeric Smiles
n1c(C)n(c(c1[N+](=O)[O-])C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.5412498
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.6384584
LogD (pH = 7.4)
-3.0491145
Log P
0.31354234
Molar Refractivity
43.1221
Polarizability
15.18499
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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