Molecule

ID:35342

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₈O₄
Molecular Mass
262.30102
Exact Mass
262.12050906
Charge
0
InChI
InChI=1S/C15H18O4/c1-3-19-14-5-4-10(8-15(14)18-2)11-6-12(16)9-13(17)7-11/h4-5,8,11H,3,6-7,9H2,1-2H3
InChIKey
ZVHNVUOWNVRLBZ-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1OC)C1CC(=O)CC(=O)C1
Isomeric Smiles
C1(c2cc(c(cc2)OCC)OC)CC(=O)CC(=O)C1
Calculated Properties
JChem
Acid pKa
8.761095
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.2829616
LogD (pH = 7.4)
2.264702
Log P
2.2831993
Molar Refractivity
71.2592
Polarizability
27.681526
Polar Surface Area
52.6
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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