Molecule

ID:109976

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉N₃O₅
Molecular Mass
275.21696
Exact Mass
275.0542204
Charge
0
InChI
InChI=1S/C12H9N3O5/c16-10-4-1-8(2-5-10)13-11-6-3-9(14(17)18)7-12(11)15(19)20/h1-7,13,16H
InChIKey
BCPQALWAROJVLE-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
Oc1ccc(Nc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])cc1
Calculated Properties
JChem
Acid pKa
9.928277
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
4.2895584
LogD (pH = 7.4)
4.288296
Log P
4.2895746
Molar Refractivity
71.1745
Polarizability
25.50754
Polar Surface Area
123.9
Rotatable Bonds
4
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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