Molecule

ID:45056

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂O₆
Molecular Mass
228.15892
Exact Mass
228.03823599
Charge
0
InChI
InChI=1S/C8H8N2O6/c1-2-16-8(13)4-3-9-7(12)5(6(4)11)10(14)15/h3H,2H2,1H3,(H2,9,11,12)
InChIKey
JBTWWCUXSHUDEJ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c(O)c(cnc1O)C(=O)OCC
Isomeric Smiles
c1(c(ncc(c1O)C(=O)OCC)O)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
7.3968577
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
1.6878554
LogD (pH = 7.4)
1.3885423
Log P
1.6931694
Molar Refractivity
52.275
Polarizability
19.092375
Polar Surface Area
125.47
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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