Molecule

ID:112644

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁N₃O₅
Molecular Mass
289.24354
Exact Mass
289.06987047
Charge
0
InChI
InChI=1S/C13H11N3O5/c1-21-13-5-3-2-4-11(13)14-10-7-6-9(15(17)18)8-12(10)16(19)20/h2-8,14H,1H3
InChIKey
MSTPRMHOPCALQB-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
COc1ccccc1Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
13.527833
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
4.4354687
LogD (pH = 7.4)
4.435468
Log P
4.4354687
Molar Refractivity
75.6568
Polarizability
27.399525
Polar Surface Area
112.9
Rotatable Bonds
5
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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