Molecule

ID:25827

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₃O₄
Molecular Mass
261.23344
Exact Mass
261.07495585
Charge
0
InChI
InChI=1S/C12H11N3O4/c1-19-12-3-2-9(8-16)4-10(12)6-14-7-11(5-13-14)15(17)18/h2-5,7-8H,6H2,1H3
InChIKey
XMSJDGSKTKNJLS-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1Cn1ncc(c1)[N+](=O)[O-])C=O
Isomeric Smiles
c1([N+](=O)[O-])cn(nc1)Cc1c(ccc(c1)C=O)OC
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.620393
LogD (pH = 7.4)
1.6203942
Log P
1.6203942
Molar Refractivity
79.9459
Polarizability
24.86647
Polar Surface Area
89.94
Rotatable Bonds
5
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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