Molecule

ID:81852

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈N₂O₇
Molecular Mass
304.21182
Exact Mass
304.03315061
Charge
0
InChI
InChI=1S/C13H8N2O7/c16-9(1-3-10-5-7-12(21-10)14(17)18)2-4-11-6-8-13(22-11)15(19)20/h1-8H
InChIKey
LUWVSMYASMXSJY-UHFFFAOYSA-N
Canonic Smiles
O=C(/C=C/c1ccc(o1)[N+](=O)[O-])/C=C/c1ccc(o1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1ccc(o1)/C=C/C(=O)/C=C/c1ccc(o1)[N+](=O)[O-])[O-]
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
3.0041873
LogD (pH = 7.4)
3.0041873
Log P
3.0041873
Molar Refractivity
74.965
Polarizability
26.606417
Polar Surface Area
134.99
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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