Molecule

ID:65852

General Information
Structure
Molecular Formula
C₁₃H₁₈O₄
Molecular Mass
238.27962
Exact Mass
238.12050906
Charge
0
InChI
InChI=1S/C13H18O4/c1-4-17-13(14)6-5-10-7-11(15-2)9-12(8-10)16-3/h7-9H,4-6H2,1-3H3
InChIKey
NKOHJJUVRVNYPI-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)CCc1cc(OC)cc(c1)OC
Isomeric Smiles
C(=O)(CCc1cc(cc(c1)OC)OC)OCC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.2429223
LogD (pH = 7.4)
2.2429223
Log P
2.2429223
Molar Refractivity
64.4107
Polarizability
25.343573
Polar Surface Area
44.76
Rotatable Bonds
7
Lipinski's Rule of Five
true
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
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References
Bioactivity
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