Molecule

ID:53761

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O₈
Molecular Mass
272.16842
Exact Mass
272.02806523
Charge
0
InChI
InChI=1S/C9H8N2O8/c1-18-5-3-4(10(14)15)6(9(13)19-2)7(8(5)12)11(16)17/h3,12H,1-2H3
InChIKey
WVGAHQOINHARSS-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1c(cc(c(c1[N+](=O)[O-])O)OC)[N+](=O)[O-]
Isomeric Smiles
c1(c(c([N+](=O)[O-])cc(c1O)OC)C(=O)OC)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
4.7483697
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
0.6051844
LogD (pH = 7.4)
-0.40512112
Log P
1.3954545
Molar Refractivity
61.1768
Polarizability
22.057594
Polar Surface Area
147.4
Rotatable Bonds
5
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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