Molecule

ID:32453

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O₄
Molecular Mass
252.26644
Exact Mass
252.111007
Charge
0
InChI
InChI=1S/C12H16N2O4/c1-12(2,3)18-11(16)14-9-5-13-6-10(17-4)8(9)7-15/h5-7H,1-4H3,(H,14,16)
InChIKey
LTLUHPMDNVETLG-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(cncc1OC)NC(=O)OC(C)(C)C
Isomeric Smiles
c1(cncc(c1C=O)NC(=O)OC(C)(C)C)OC
Calculated Properties
JChem
Acid pKa
11.799165
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.2209822
LogD (pH = 7.4)
1.2213444
Log P
1.2213656
Molar Refractivity
67.2405
Polarizability
25.009937
Polar Surface Area
77.52
Rotatable Bonds
5
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
References
Bioactivity
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