Molecule

ID:32474

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈N₂O₄
Molecular Mass
254.28232
Exact Mass
254.12665707
Charge
0
InChI
InChI=1S/C12H18N2O4/c1-12(2,3)18-11(15)14-8-6-13-7-9(16-4)10(8)17-5/h6-7H,1-5H3,(H,14,15)
InChIKey
MTZWQPLCGROUDX-UHFFFAOYSA-N
Canonic Smiles
COc1c(cncc1OC)NC(=O)OC(C)(C)C
Isomeric Smiles
c1(cncc(c1OC)NC(=O)OC(C)(C)C)OC
Calculated Properties
JChem
Acid pKa
11.67311
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.0724938
LogD (pH = 7.4)
1.3457224
Log P
1.351192
Molar Refractivity
67.1197
Polarizability
25.61881
Polar Surface Area
69.68
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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