Molecule

ID:126675

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₂O₆
Molecular Mass
334.36368
Exact Mass
334.14163842
Charge
0
InChI
InChI=1S/C18H22O6/c1-21-13-8-7-12(16(19)17(13)20)6-5-11-9-14(22-2)18(24-4)15(10-11)23-3/h7-10,19-20H,5-6H2,1-4H3
InChIKey
ZSNYQENLWQYSRK-UHFFFAOYSA-N
Canonic Smiles
COc1cc(CCc2ccc(c(c2O)O)OC)cc(c1OC)OC
Isomeric Smiles
COc1c(c(c(cc1)CCc1cc(c(c(c1)OC)OC)OC)O)O
Calculated Properties
JChem
Acid pKa
9.771371
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
3.2717698
LogD (pH = 7.4)
3.269962
Log P
3.271793
Molar Refractivity
90.2108
Polarizability
34.762928
Polar Surface Area
77.38
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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