Molecule

ID:128256

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₆O₃
Molecular Mass
230.34374
Exact Mass
230.18819469
Charge
0
InChI
InChI=1S/C13H26O3/c1-9(2)12-5-4-10(3)6-13(12)16-8-11(15)7-14/h9-15H,4-8H2,1-3H3
InChIKey
MDVYIGJINBYKOM-UHFFFAOYSA-N
Canonic Smiles
OCC(COC1CC(C)CCC1C(C)C)O
Isomeric Smiles
CC(C)C1CCC(C)CC1OCC(O)CO
Calculated Properties
JChem
Acid pKa
13.640866
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.9869627
LogD (pH = 7.4)
1.9869624
Log P
1.9869627
Molar Refractivity
64.4513
Polarizability
25.876818
Polar Surface Area
49.69
Rotatable Bonds
5
Lipinski's Rule of Five
true
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