Molecule

ID:35245

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂O₄
Molecular Mass
264.27714
Exact Mass
264.111007
Charge
0
InChI
InChI=1S/C13H16N2O4/c1-4-19-13(16)12-11(14)7-5-9(17-2)10(18-3)6-8(7)15-12/h5-6,15H,4,14H2,1-3H3
InChIKey
LUIAZGKXCGSIJK-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1[nH]c2c(c1N)cc(c(c2)OC)OC
Isomeric Smiles
c1([nH]c2c(c1N)cc(c(c2)OC)OC)C(=O)OCC
Calculated Properties
JChem
Acid pKa
14.463833
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.8580253
LogD (pH = 7.4)
1.8580253
Log P
1.8580253
Molar Refractivity
71.4227
Polarizability
27.98213
Polar Surface Area
86.57
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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