Molecule

ID:37886

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₄O₆
Molecular Mass
230.13504
Exact Mass
230.02873393
Charge
0
InChI
InChI=1S/C6H6N4O6/c1-3-5(9(13)14)6(10(15)16)7-8(3)2-4(11)12/h2H2,1H3,(H,11,12)
InChIKey
CIOCINHGDJSRDZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1nc(c(c1C)[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
c1(c(c(n(n1)CC(=O)O)C)[N+](=O)[O-])[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
2.167586
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
-2.5659556
LogD (pH = 7.4)
-2.9678712
Log P
0.5530764
Molar Refractivity
61.1586
Polarizability
17.421991
Polar Surface Area
146.76
Rotatable Bonds
4
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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