Molecule

ID:85340

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂O₆
Molecular Mass
228.15892
Exact Mass
228.03823599
Charge
0
InChI
InChI=1S/C8H8N2O6/c1-15-7-3-5(9(11)12)6(10(13)14)4-8(7)16-2/h3-4H,1-2H3
InChIKey
WFDHPWTYKOAFBJ-UHFFFAOYSA-N
Canonic Smiles
COc1cc([N+](=O)[O-])c(cc1OC)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1c(cc(c(c1)OC)OC)[N+](=O)[O-])[O-]
Calculated Properties
JChem
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
1.5378717
LogD (pH = 7.4)
1.5378717
Log P
1.5378717
Molar Refractivity
51.6254
Polarizability
19.3675
Polar Surface Area
104.74
Rotatable Bonds
4
Lipinski's Rule of Five
true
Acid pKa
19.41764
Data Source
Names and Identifiers
Registration numbers
Properties
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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