Molecule

ID:5947

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₇NO₄
Molecular Mass
297.38988
Exact Mass
297.19400835
Charge
0
InChI
InChI=1S/C16H27NO4/c1-2-3-4-5-6-7-8-9-13(18)12-15(19)17-14-10-11-21-16(14)20/h14H,2-12H2,1H3,(H,17,19)/t14-/m0/s1
InChIKey
PHSRRHGYXQCRPU-AWEZNQCLSA-N
Canonic Smiles
CCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O
Isomeric Smiles
CCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O
Calculated Properties
JChem
Acid pKa
10.296827
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.9520197
LogD (pH = 7.4)
2.9514773
Log P
2.9520266
Molar Refractivity
79.5871
Polarizability
31.542976
Polar Surface Area
72.47
Rotatable Bonds
11
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.9
LOG S
-3.8
Solubility (Water)
4.75e-02 g/l
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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