Molecule

ID:40742

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O₄
Molecular Mass
252.26644
Exact Mass
252.111007
Charge
0
InChI
InChI=1S/C12H16N2O4/c1-18-10-4-2-9(3-5-10)12(17)14-8-11(16)13-6-7-15/h2-5,15H,6-8H2,1H3,(H,13,16)(H,14,17)
InChIKey
BAPHZJBZBMQNNM-UHFFFAOYSA-N
Canonic Smiles
OCCNC(=O)CNC(=O)c1ccc(cc1)OC
Isomeric Smiles
C(=O)(NCC(=O)NCCO)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
14.479562
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.9054944
LogD (pH = 7.4)
-0.9054944
Log P
-0.90549433
Molar Refractivity
65.5921
Polarizability
24.940666
Polar Surface Area
87.66
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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