Molecule

ID:38476

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₃NO₄
Molecular Mass
245.31532
Exact Mass
245.16270822
Charge
0
InChI
InChI=1S/C12H23NO4/c1-12(2,3)17-11(16)13-9-7-5-4-6-8-10(14)15/h4-9H2,1-3H3,(H,13,16)(H,14,15)
InChIKey
HJENAZQPOGVAEK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCCCCNC(=O)OC(C)(C)C
Isomeric Smiles
C(CCCCCC(=O)O)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
4.371959
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.0464879
LogD (pH = 7.4)
-0.70545745
Log P
2.2040017
Molar Refractivity
64.1338
Polarizability
25.295286
Polar Surface Area
75.63
Rotatable Bonds
9
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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