Molecule

ID:37204

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈O₄
Molecular Mass
238.27962
Exact Mass
238.12050906
Charge
0
InChI
InChI=1S/C13H18O4/c1-3-4-5-8-17-11-7-6-10(13(14)15)9-12(11)16-2/h6-7,9H,3-5,8H2,1-2H3,(H,14,15)
InChIKey
HVTHYMNEWWNSKM-UHFFFAOYSA-N
Canonic Smiles
CCCCCOc1ccc(cc1OC)C(=O)O
Isomeric Smiles
c1cc(cc(c1OCCCCC)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
4.1386743
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.7070667
LogD (pH = 7.4)
0.009723122
Log P
3.0839539
Molar Refractivity
64.7152
Polarizability
25.069855
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
No Data Available
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Molecule Details
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References
Bioactivity
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