Molecule

ID:102448

General Information
Structure
Molecular Formula
C₂₆H₂₀O₇
Molecular Mass
444.4328
Exact Mass
444.12090298
Charge
0
InChI
InChI=1S/C26H20O7/c1-3-23(27)30-15-9-11-19-21(13-15)32-22-14-16(31-24(28)4-2)10-12-20(22)26(19)18-8-6-5-7-17(18)25(29)33-26/h5-14H,3-4H2,1-2H3
InChIKey
NXIABCNYUKDBQI-UHFFFAOYSA-N
Canonic Smiles
CCC(=O)Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)ccc(c1)OC(=O)CC
Isomeric Smiles
CCC(=O)Oc1ccc2c(Oc3c(ccc(OC(=O)CC)c3)C32OC(=O)c2c3cccc2)c1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
5.103067
LogD (pH = 7.4)
5.103067
Log P
5.103067
Molar Refractivity
118.7769
Polarizability
45.746284
Polar Surface Area
88.13
Rotatable Bonds
6
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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