Molecule

ID:106754

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₈O₄
Molecular Mass
286.32242
Exact Mass
286.12050906
Charge
0
InChI
InChI=1S/C17H18O4/c1-17(11-10-16(20)21,12-2-6-14(18)7-3-12)13-4-8-15(19)9-5-13/h2-9,18-19H,10-11H2,1H3,(H,20,21)
InChIKey
VKOUCJUTMGHNOR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCC(c1ccc(cc1)O)(c1ccc(cc1)O)C
Isomeric Smiles
CC(CCC(=O)O)(c1ccc(O)cc1)c1ccc(O)cc1
Calculated Properties
JChem
Acid pKa
4.2153664
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
2.3096344
LogD (pH = 7.4)
0.5840053
Log P
3.613871
Molar Refractivity
90.1425
Polarizability
30.843853
Polar Surface Area
77.76
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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