Molecule

ID:80203

General Information
Structure
MolImage
Molecular Formula
C₆H₇N₅O₅
Molecular Mass
229.15028
Exact Mass
229.04471835
Charge
0
InChI
InChI=1S/C6H7N5O5/c1-10-5(13)3(11(15)16)4(8-6(10)14)9-7-2-12/h2,9H,1H3,(H,7,12)(H,8,14)
InChIKey
NJTIEYRGNRQUPJ-UHFFFAOYSA-N
Canonic Smiles
O=CNNc1nc(O)n(c(=O)c1[N+](=O)[O-])C
Isomeric Smiles
n1c(n(c(=O)c(c1NNC=O)[N+](=O)[O-])C)O
Calculated Properties
JChem
Acid pKa
5.4118385
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
-1.4257394
LogD (pH = 7.4)
-3.0590103
Log P
-1.0785497
Molar Refractivity
69.4856
Polarizability
17.925966
Polar Surface Area
139.85
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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