Molecule

ID:81686

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₃O₄
Molecular Mass
261.23344
Exact Mass
261.07495585
Charge
0
InChI
InChI=1S/C12H11N3O4/c1-6-10(7(2)16)11-8(14(6)18-3)4-5-9-12(11)13-19-15(9)17/h4-5H,1-3H3
InChIKey
YIWFQUFHCCZEJH-UHFFFAOYSA-N
Canonic Smiles
COn1c(C)c(c2c1ccc1c2no[n+]1[O-])C(=O)C
Isomeric Smiles
o1[n+](c2c(n1)c1c(n(c(c1C(=O)C)C)OC)cc2)[O-]
Calculated Properties
JChem
Acid pKa
15.379592
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
0.4931
LogD (pH = 7.4)
0.4931
Log P
0.4931
Molar Refractivity
89.7318
Polarizability
26.71033
Polar Surface Area
82.72
Rotatable Bonds
2
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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