Molecule

ID:71047

General Information
Structure
Molecular Formula
C₁₃H₁₆N₂O₄
Molecular Mass
264.27714
Exact Mass
264.111007
Charge
0
InChI
InChI=1S/C13H16N2O4/c1-3-18-12(16)11(13(17)19-4-2)9-15-10-6-5-7-14-8-10/h5-9,15H,3-4H2,1-2H3
InChIKey
GFMRKZNYVTWEIY-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(=CNc1cccnc1)C(=O)OCC
Isomeric Smiles
C(=CNc1cnccc1)(C(=O)OCC)C(=O)OCC
Calculated Properties
JChem
Acid pKa
10.472447
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.195655
LogD (pH = 7.4)
1.2178317
Log P
1.2184781
Molar Refractivity
70.2124
Polarizability
26.632368
Polar Surface Area
77.52
Rotatable Bonds
8
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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