Molecule

ID:33748

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆O₄
Molecular Mass
236.26374
Exact Mass
236.10485899
Charge
0
InChI
InChI=1S/C13H16O4/c1-3-17-9-11-8-10(5-7-13(14)15)4-6-12(11)16-2/h4-8H,3,9H2,1-2H3,(H,14,15)/b7-5+
InChIKey
IIXUZUCKRQSYPN-FNORWQNLSA-N
Canonic Smiles
CCOCc1cc(/C=C/C(=O)O)ccc1OC
Isomeric Smiles
c1(c(ccc(/C=C/C(=O)O)c1)OC)COCC
Calculated Properties
JChem
Acid pKa
3.9548604
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.65813464
LogD (pH = 7.4)
-0.97338617
Log P
2.2109997
Molar Refractivity
65.8388
Polarizability
24.930227
Polar Surface Area
55.76
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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