Molecule

ID:24896

General Information
Structure
MolImage
Molecular Formula
C₆H₇N₃O₄
Molecular Mass
185.13748
Exact Mass
185.04365572
Charge
0
InChI
InChI=1S/C6H7N3O4/c1-3-5(9(12)13)4(6(10)11)7-8(3)2/h1-2H3,(H,10,11)
InChIKey
MPGVPPJLEAXGNP-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c(nn(c1C)C)C(=O)O
Isomeric Smiles
c1(c(nn(c1C)C)C(=O)O)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
3.434622
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.4703948
LogD (pH = 7.4)
-2.8098297
Log P
0.58408463
Molar Refractivity
54.32
Polarizability
15.177949
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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