Molecule

ID:84987

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄O₃
Molecular Mass
218.24846
Exact Mass
218.09429431
Charge
0
InChI
InChI=1S/C13H14O3/c1-13(9-16-13)12(14)8-5-10-3-6-11(15-2)7-4-10/h3-8H,9H2,1-2H3
InChIKey
JZHPLWCDDUICIM-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)/C=C/C(=O)C1(C)CO1
Isomeric Smiles
O1C(C1)(C(=O)/C=C/c1ccc(cc1)OC)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.6071162
LogD (pH = 7.4)
2.6071162
Log P
2.6071162
Molar Refractivity
62.0172
Polarizability
23.758837
Polar Surface Area
38.83
Rotatable Bonds
4
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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