Molecule

ID:84007

General Information
Structure
MolImage
Molecular Formula
C₄H₅N₃O₆
Molecular Mass
191.099
Exact Mass
191.0178349
Charge
0
InChI
InChI=1S/C4H3N3O5.H2O/c8-2-1(7(11)12)3(9)6-4(10)5-2;/h1H,(H2,5,6,8,9,10);1H2
InChIKey
YKGZAIJTCJOZNK-UHFFFAOYSA-N
Canonic Smiles
O=C1NC(=O)C(C(=O)N1)[N+](=O)[O-].O
Isomeric Smiles
N1C(=O)C(C(=O)NC1=O)[N+](=O)[O-].O
Calculated Properties
JChem
Acid pKa
5.347739
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.8191125
LogD (pH = 7.4)
-3.421101
Log P
-1.4387898
Molar Refractivity
30.6351
Polarizability
12.327046
Polar Surface Area
118.41
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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