Molecule

ID:18243

General Information
Structure
Molecular Formula
C₁₃H₁₈O₄
Molecular Mass
238.27962
Exact Mass
238.12050906
Charge
0
InChI
InChI=1S/C13H18O4/c1-3-9-4-6-12(17-2)10(8-9)11(14)5-7-13(15)16/h4,6,8,11,14H,3,5,7H2,1-2H3,(H,15,16)
InChIKey
ZJSIZHYKJPBPCJ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1C(CCC(=O)O)O)CC
Isomeric Smiles
c1(c(ccc(c1)CC)OC)C(CCC(=O)O)O
Calculated Properties
JChem
Acid pKa
4.3727856
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.91289115
LogD (pH = 7.4)
-0.8391924
Log P
2.0696392
Molar Refractivity
64.1885
Polarizability
24.960018
Polar Surface Area
66.76
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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