Molecule

ID:5709

General Information
Structure
Molecular Formula
C₁₂H₁₉NO₄
Molecular Mass
241.28356
Exact Mass
241.13140809
Charge
0
InChI
InChI=1S/C12H19NO4/c1-2-3-4-5-9(14)8-11(15)13-10-6-7-17-12(10)16/h10H,2-8H2,1H3,(H,13,15)/t10-/m0/s1
InChIKey
FXCMGCFNLNFLSH-JTQLQIEISA-N
Canonic Smiles
CCCCCC(=O)CC(=O)N[C@H]1CCOC1=O
Isomeric Smiles
[C@H]1(C(=O)OCC1)NC(=O)CC(=O)CCCCC
Calculated Properties
JChem
Acid pKa
10.297374
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.173745
LogD (pH = 7.4)
1.1732032
Log P
1.173752
Molar Refractivity
61.1831
Polarizability
24.216213
Polar Surface Area
72.47
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.96
LOG S
-1.75
Solubility (Water)
4.28e+00 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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