Molecule

ID:128111

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₂N₂O₄
Molecular Mass
258.31408
Exact Mass
258.15795719
Charge
0
InChI
InChI=1S/C12H22N2O4/c1-3-6-12(2,7-17-10(13)15)8-18-11(16)14-9-4-5-9/h9H,3-8H2,1-2H3,(H2,13,15)(H,14,16)
InChIKey
PTEUWWFEEPASRM-UHFFFAOYSA-N
Canonic Smiles
CCCC(COC(=O)N)(COC(=O)NC1CC1)C
Isomeric Smiles
O=C(OCC(C)(CCC)COC(=O)N)NC1CC1
Calculated Properties
JChem
Acid pKa
14.862391
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.6164935
LogD (pH = 7.4)
1.6164935
Log P
1.6164935
Molar Refractivity
65.1446
Polarizability
25.98241
Polar Surface Area
90.65
Rotatable Bonds
9
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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