Molecule

ID:17795

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆O₄
Molecular Mass
236.26374
Exact Mass
236.10485899
Charge
0
InChI
InChI=1S/C13H16O4/c1-3-17-12-6-4-10(8-9(12)2)11(14)5-7-13(15)16/h4,6,8H,3,5,7H2,1-2H3,(H,15,16)
InChIKey
DSOGEBHLBXPYTC-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1C)C(=O)CCC(=O)O
Isomeric Smiles
c1(C(=O)CCC(=O)O)cc(c(cc1)OCC)C
Calculated Properties
JChem
Acid pKa
3.7898417
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.35630664
LogD (pH = 7.4)
-1.198704
Log P
2.068314
Molar Refractivity
63.6071
Polarizability
24.404203
Polar Surface Area
63.6
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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