Molecule

ID:89792

General Information
Structure
Molecular Formula
C₁₂H₂₂N₂O₄
Molecular Mass
258.31408
Exact Mass
258.15795719
Charge
0
InChI
InChI=1S/C12H22N2O4/c1-12(2,3)18-11(17)14-8-6-13(7-9-14)5-4-10(15)16/h4-9H2,1-3H3,(H,15,16)
InChIKey
WGQDOZLISKTFIH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCN1CCN(CC1)C(=O)OC(C)(C)C
Isomeric Smiles
N1(CCN(CC1)CCC(=O)O)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
3.2256095
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.0184495
LogD (pH = 7.4)
-2.2780125
Log P
-2.01904
Molar Refractivity
66.5226
Polarizability
26.11181
Polar Surface Area
70.08
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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