Molecule

ID:108602

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₂O₄
Molecular Mass
314.37558
Exact Mass
314.15180918
Charge
0
InChI
InChI=1S/C19H22O4/c1-3-23-18(22)12-13-19(2,14-4-8-16(20)9-5-14)15-6-10-17(21)11-7-15/h4-11,20-21H,3,12-13H2,1-2H3
InChIKey
UPOSGCJFXWMIAZ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)CCC(c1ccc(cc1)O)(c1ccc(cc1)O)C
Isomeric Smiles
CCOC(=O)CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1
Calculated Properties
JChem
Acid pKa
9.192952
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.1164856
LogD (pH = 7.4)
4.109646
Log P
4.116573
Molar Refractivity
99.6602
Polarizability
34.77921
Polar Surface Area
66.76
Rotatable Bonds
7
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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