Molecule

ID:39480

General Information
Structure
Molecular Formula
C₁₂H₂₁NO₄
Molecular Mass
243.29944
Exact Mass
243.14705816
Charge
0
InChI
InChI=1S/C12H21NO4/c1-12(2,3)17-11(16)13-6-4-5-9(8-13)7-10(14)15/h9H,4-8H2,1-3H3,(H,14,15)
InChIKey
QZYGREZDLJVVSV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1CCCN(C1)C(=O)OC(C)(C)C
Isomeric Smiles
C1CC(CN(C1)C(=O)OC(C)(C)C)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.5856824
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.4667958
LogD (pH = 7.4)
-1.3084766
Log P
1.4299804
Molar Refractivity
62.5685
Polarizability
24.582556
Polar Surface Area
66.84
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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