Molecule

ID:17400

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈O₄
Molecular Mass
238.27962
Exact Mass
238.12050906
Charge
0
InChI
InChI=1S/C13H18O4/c1-3-16-11-7-5-10(6-8-13(14)15)9-12(11)17-4-2/h5,7,9H,3-4,6,8H2,1-2H3,(H,14,15)
InChIKey
RRPZDNYHNUEVSC-UHFFFAOYSA-N
Canonic Smiles
CCOc1cc(CCC(=O)O)ccc1OCC
Isomeric Smiles
c1(c(ccc(c1)CCC(=O)O)OCC)OCC
Calculated Properties
JChem
Acid pKa
4.024248
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.9676205
LogD (pH = 7.4)
-0.69116074
Log P
2.4538362
Molar Refractivity
64.3902
Polarizability
25.096153
Polar Surface Area
55.76
Rotatable Bonds
7
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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