Molecule

ID:63733

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₂N₂O₄
Molecular Mass
258.31408
Exact Mass
258.15795719
Charge
0
InChI
InChI=1S/C12H22N2O4/c1-12(2,3)18-11(16)14-9-5-8(6-13-7-9)10(15)17-4/h8-9,13H,5-7H2,1-4H3,(H,14,16)
InChIKey
NFLXTMHXWFFYGU-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C1CNCC(C1)NC(=O)OC(C)(C)C
Isomeric Smiles
O=C(OC(C)(C)C)NC1CNCC(C(=O)OC)C1
Calculated Properties
JChem
Acid pKa
14.581875
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.2929282
LogD (pH = 7.4)
-0.6113236
Log P
0.49234566
Molar Refractivity
65.5824
Polarizability
26.354218
Polar Surface Area
76.66
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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