Molecule

ID:127853

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₆O₈
Molecular Mass
360.31484
Exact Mass
360.08451747
Charge
0
InChI
InChI=1S/C18H16O8/c1-23-13-5-8(4-10(19)17(13)24-2)9-7-26-12-6-11(20)18(25-3)16(22)14(12)15(9)21/h4-7,19-20,22H,1-3H3
InChIKey
TUGWPJJTQNLKCL-UHFFFAOYSA-N
Canonic Smiles
COc1cc(cc(c1OC)O)c1coc2c(c1=O)c(O)c(c(c2)O)OC
Isomeric Smiles
O=c1c2c(O)c(OC)c(O)cc2occ1c1cc(O)c(OC)c(OC)c1
Calculated Properties
JChem
Acid pKa
7.1224804
H Acceptors
8
H Donor
3
LogD (pH = 5.5)
2.5937023
LogD (pH = 7.4)
2.1436675
Log P
2.6038587
Molar Refractivity
91.0725
Polarizability
34.753017
Polar Surface Area
114.68
Rotatable Bonds
4
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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