Molecule

ID:120806

General Information
Structure
MolImage
Molecular Formula
C₅H₇N₅O₅
Molecular Mass
217.13958
Exact Mass
217.04471835
Charge
0
InChI
InChI=1S/C5H6N4O2.HNO3/c6-5-7-3(8-9-5)1-2-4(10)11;2-1(3)4/h1-2H,(H,10,11)(H3,6,7,8,9);(H,2,3,4)/b2-1+;
InChIKey
IAUMVAFZMCIKOF-TYYBGVCCSA-N
Canonic Smiles
Nc1nc([nH]n1)/C=C/C(=O)O.[O-][N+](=O)O
Isomeric Smiles
n1c(n[nH]c1/C=C/C(=O)O)N.[N+](=O)([O-])O
Calculated Properties
JChem
Acid pKa
3.4337392
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-2.2902534
LogD (pH = 7.4)
-3.5819664
Log P
-0.40546224
Molar Refractivity
39.9699
Polarizability
13.414993
Polar Surface Area
104.89
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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