Molecule

ID:115215

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₄O₄
Molecular Mass
288.25878
Exact Mass
288.08585488
Charge
0
InChI
InChI=1S/C13H12N4O4/c18-13(19)10-5-9-12(15-6-14-9)11(16-10)7-1-3-8(4-2-7)17(20)21/h1-4,6,10-11,16H,5H2,(H,14,15)(H,18,19)
InChIKey
MGZNHWUKOICZHV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1Cc2nc[nH]c2C(N1)c1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
c12c(nc[nH]2)CC(NC1c1ccc([N+](=O)[O-])cc1)C(=O)O
Calculated Properties
JChem
Acid pKa
0.69674414
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-1.711529
LogD (pH = 7.4)
-1.6875409
Log P
-1.5465616
Molar Refractivity
72.3075
Polarizability
27.367607
Polar Surface Area
123.83
Rotatable Bonds
3
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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