Molecule

ID:110658

General Information
Structure
MolImage
Molecular Formula
C₂₅H₄₂O₅
Molecular Mass
422.59798
Exact Mass
422.30322444
Charge
0
InChI
InChI=1S/C25H42O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-30-25(29)21-19-22(26)24(28)23(27)20-21/h19-20,26-28H,2-18H2,1H3
InChIKey
BRNPAEUKZMBRLQ-UHFFFAOYSA-N
Canonic Smiles
CCCCCCCCCCCCCCCCCCOC(=O)c1cc(O)c(c(c1)O)O
Isomeric Smiles
CCCCCCCCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1
Calculated Properties
JChem
Acid pKa
8.109859
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
8.612831
LogD (pH = 7.4)
8.537182
Log P
8.613887
Molar Refractivity
122.3136
Polarizability
47.86841
Polar Surface Area
86.99
Rotatable Bonds
19
Lipinski's Rule of Five
false
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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