Molecule

ID:136154

General Information
Structure
Molecular Formula
C₁₁H₂₀O₄
Molecular Mass
219.25206451
Exact Mass
219.14622363
Charge
0
InChI
InChI=1S/C11H20O4/c1-10(2,3)14-8(12)7-9(13)15-11(4,5)6/h7H2,1-6H3/i7+1,8+1,9+1
InChIKey
CLPHAYNBNTVRDI-ULEDQSHZSA-N
Canonic Smiles
O=[13C](OC(C)(C)C)[13CH2][13C](=O)OC(C)(C)C
Isomeric Smiles
CC(C)(C)O[13C](=O)[13CH2][13C](=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
11.642157
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.06859
LogD (pH = 7.4)
2.0685654
Log P
2.0685902
Molar Refractivity
56.1372
Polarizability
22.553574
Polar Surface Area
52.6
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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