Molecule

ID:89793

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₂N₂O₄
Molecular Mass
258.31408
Exact Mass
258.15795719
Charge
0
InChI
InChI=1S/C12H22N2O4/c1-9(10(15)16)13-5-7-14(8-6-13)11(17)18-12(2,3)4/h9H,5-8H2,1-4H3,(H,15,16)
InChIKey
ZCGDPFOTLCUUFB-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)O)N1CCN(CC1)C(=O)OC(C)(C)C
Isomeric Smiles
N1(C(=O)OC(C)(C)C)CCN(CC1)C(C(=O)O)C
Calculated Properties
JChem
Acid pKa
1.1031473
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.7251341
LogD (pH = 7.4)
-1.8621424
Log P
-1.7234445
Molar Refractivity
66.3171
Polarizability
26.11181
Polar Surface Area
70.08
Rotatable Bonds
4
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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