Molecule

ID:71573

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-ODZAUARKSA-N
Canonic Smiles
OC(=O)/C=C\c1n[nH]c(n1)N.[O-][N+](=O)O
Isomeric Smiles
n1c([nH]nc1/C=C\C(=O)O)N.[N+](=O)(O)[O-]
Calculated Properties
JChem
Acid pKa
2.3526921
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-2.1453314
LogD (pH = 7.4)
-3.1266246
Log P
-1.2423216
Molar Refractivity
39.6809
Polarizability
13.415762
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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