Molecule

ID:72964

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₂O₈
Molecular Mass
402.39458
Exact Mass
402.13146766
Charge
0
InChI
InChI=1S/C21H22O8/c1-23-13-8-7-11(9-15(13)24-2)14-10-12(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-14/h7-10H,1-6H3
InChIKey
MRIAQLRQZPPODS-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1OC)c1cc(=O)c2c(o1)c(OC)c(c(c2OC)OC)OC
Isomeric Smiles
c1(c(c(c2c(c1OC)oc(cc2=O)c1cc(c(cc1)OC)OC)OC)OC)OC
Calculated Properties
JChem
Acid pKa
15.127322
H Acceptors
8
H Donor
0
LogD (pH = 5.5)
2.0213575
LogD (pH = 7.4)
2.0213575
Log P
2.0213575
Molar Refractivity
105.7504
Polarizability
40.447197
Polar Surface Area
81.68
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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