Molecule

ID:17794

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆O₄
Molecular Mass
236.26374
Exact Mass
236.10485899
Charge
0
InChI
InChI=1S/C13H16O4/c1-3-9-4-6-12(17-2)10(8-9)11(14)5-7-13(15)16/h4,6,8H,3,5,7H2,1-2H3,(H,15,16)
InChIKey
FZOZVWFLPNIHSW-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1C(=O)CCC(=O)O)CC
Isomeric Smiles
c1(c(ccc(c1)CC)OC)C(=O)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.1027102
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.74491817
LogD (pH = 7.4)
-0.94115865
Log P
2.1560748
Molar Refractivity
63.4595
Polarizability
24.404556
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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