Molecule

ID:78020

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈N₂O₇
Molecular Mass
304.21182
Exact Mass
304.03315061
Charge
0
InChI
InChI=1S/C13H8N2O7/c16-13(21-11-5-1-9(2-6-11)14(17)18)22-12-7-3-10(4-8-12)15(19)20/h1-8H
InChIKey
ACBQROXDOHKANW-UHFFFAOYSA-N
Canonic Smiles
O=C(Oc1ccc(cc1)[N+](=O)[O-])Oc1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
O(c1ccc(cc1)[N+](=O)[O-])C(=O)Oc1ccc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
3.7377248
LogD (pH = 7.4)
3.7377248
Log P
3.7377248
Molar Refractivity
71.2326
Polarizability
27.104471
Polar Surface Area
121.81
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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