Molecule

ID:50832

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₃O₅
Molecular Mass
279.24872
Exact Mass
279.08552053
Charge
0
InChI
InChI=1S/C12H13N3O5/c1-3-19-11(17)7-6-14-15-9(7)13-5-8(10(15)16)12(18)20-4-2/h5-6,13H,3-4H2,1-2H3
InChIKey
IHIGEAGNTNXSLZ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c[nH]c2n(c1=O)ncc2C(=O)OCC
Isomeric Smiles
n12c(c(cn2)C(=O)OCC)[nH]cc(c1=O)C(=O)OCC
Calculated Properties
JChem
Acid pKa
9.409466
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.78907907
LogD (pH = 7.4)
0.7851129
Log P
0.7891299
Molar Refractivity
69.1928
Polarizability
25.62614
Polar Surface Area
99.52
Rotatable Bonds
6
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
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References
Bioactivity
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