Molecule

ID:76607

General Information
Structure
Molecular Formula
C₁₂H₁₃N₃O₅
Molecular Mass
279.24872
Exact Mass
279.08552053
Charge
0
InChI
InChI=1S/C12H13N3O5/c1-2-20-12(17)9(15(18)19)10(13)14-11(16)8-6-4-3-5-7-8/h3-7H,2,13H2,1H3,(H,14,16)
InChIKey
IAZDSUQEXLMBTA-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)/C(=C(/NC(=O)c1ccccc1)\N)/[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(/C(=C(\NC(=O)c1ccccc1)/N)/C(=O)OCC)[O-]
Calculated Properties
JChem
Acid pKa
13.207443
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.84443724
LogD (pH = 7.4)
0.8444649
Log P
0.84446585
Molar Refractivity
79.7883
Polarizability
26.075087
Polar Surface Area
127.24
Rotatable Bonds
6
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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