Molecule

ID:130777

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₄O₄
Molecular Mass
200.15212
Exact Mass
200.05455476
Charge
0
InChI
InChI=1S/C6H8N4O4/c1-9-4(3-14-6(7)11)8-2-5(9)10(12)13/h2H,3H2,1H3,(H2,7,11)
InChIKey
PQFRTXSWDXZRRS-UHFFFAOYSA-N
Canonic Smiles
NC(=O)OCc1ncc(n1C)[N+](=O)[O-]
Isomeric Smiles
Cn1c(cnc1COC(=O)N)[N+](=O)[O-]
Calculated Properties
JChem
LogD (pH = 7.4)
-0.48
LogD (pH = 5.5)
-0.48
Log P
-0.48
Rotatable Bonds
4
H Donor
1
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
1.52
Polar Surface Area
113.28
Polarizability
17.61
Molar Refractivity
43.45
LOG S
-0.76
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation