Molecule

ID:111934

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₁ClO₁₀
Molecular Mass
468.83844
Exact Mass
468.08232455
Charge
0
InChI
InChI=1S/C21H20O10.ClH/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9;/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25);1H
InChIKey
CAHGSEFWVUVGGL-UHFFFAOYSA-N
Canonic Smiles
OCC1OC(Oc2cc3c(O)cc(cc3[o+]c2c2ccc(cc2)O)O)C(C(C1O)O)O.[Cl-]
Isomeric Smiles
[Cl-].OCC1OC(Oc2c([o+]c3cc(O)cc(O)c3c2)c2ccc(O)cc2)C(O)C(O)C1O
Calculated Properties
JChem
Acid pKa
6.396818
H Acceptors
9
H Donor
7
LogD (pH = 5.5)
0.6192396
LogD (pH = 7.4)
-0.59826374
Log P
0.6714
Molar Refractivity
114.2766
Polarizability
43.362774
Polar Surface Area
173.21
Rotatable Bonds
4
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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