Molecule

ID:5558

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₁NO₃
Molecular Mass
227.30004
Exact Mass
227.15214354
Charge
0
InChI
InChI=1S/C12H21NO3/c1-2-3-4-5-6-7-11(14)13-10-8-9-16-12(10)15/h10H,2-9H2,1H3,(H,13,14)/t10-/m0/s1
InChIKey
JKEJEOJPJVRHMQ-JTQLQIEISA-N
Canonic Smiles
CCCCCCCC(=O)N[C@H]1CCOC1=O
Isomeric Smiles
CCCCCCCC(=O)N[C@@H]1C(=O)OCC1
Calculated Properties
JChem
Acid pKa
12.706474
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8410349
LogD (pH = 7.4)
1.8410335
Log P
1.8410354
Molar Refractivity
60.4899
Polarizability
24.098007
Polar Surface Area
55.4
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.07
LOG S
-2.44
Solubility (Water)
8.33e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation