Molecule

ID:126384

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₇O₇+
Molecular Mass
345.32338
Exact Mass
345.09742788
Charge
1
InChI
InChI=1S/C18H16O7/c1-22-13-6-10(19)7-14-11(13)8-12(20)18(25-14)9-4-15(23-2)17(21)16(5-9)24-3/h4-8H,1-3H3,(H2-,19,20,21)/p+1
InChIKey
GYLVPQXQQPMCKK-UHFFFAOYSA-O
Canonic Smiles
COc1cc(cc(c1O)OC)c1[o+]c2cc(O)cc(c2cc1O)OC
Isomeric Smiles
COc1cc(cc(c1O)OC)c1c(cc2c(cc(cc2[o+]1)O)OC)O
Calculated Properties
JChem
Acid pKa
6.062558
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
2.7573867
LogD (pH = 7.4)
1.1921493
Log P
2.861
Molar Refractivity
99.5409
Polarizability
36.68753
Polar Surface Area
101.52
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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