Molecule

ID:53118

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(16)13-8-6-9(10(15)17-5)14(4)7-8/h6-7H,1-5H3,(H,13,16)
InChIKey
KUISTFIATJPTNA-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(cn1C)NC(=O)OC(C)(C)C
Isomeric Smiles
c1(cc(cn1C)NC(=O)OC(C)(C)C)C(=O)OC
Calculated Properties
JChem
Acid pKa
12.411248
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1112452
LogD (pH = 7.4)
2.111241
Log P
2.1112452
Molar Refractivity
67.9085
Polarizability
25.38543
Polar Surface Area
69.56
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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