Molecule

ID:35478

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆O₄
Molecular Mass
236.26374
Exact Mass
236.10485899
Charge
0
InChI
InChI=1S/C13H16O4/c1-9(2)17-11-6-4-10(5-7-13(14)15)12(8-11)16-3/h4-9H,1-3H3,(H,14,15)/b7-5+
InChIKey
WQLNUTUUAVRGAR-FNORWQNLSA-N
Canonic Smiles
COc1cc(ccc1/C=C/C(=O)O)OC(C)C
Isomeric Smiles
C(=C\C(=O)O)/c1c(cc(OC(C)C)cc1)OC
Calculated Properties
JChem
Acid pKa
3.6559777
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.7527984
LogD (pH = 7.4)
-0.72854954
Log P
2.5941267
Molar Refractivity
65.1537
Polarizability
24.921644
Polar Surface Area
55.76
Rotatable Bonds
5
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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