Molecule

ID:129331

General Information
Structure
MolImage
Molecular Formula
C₂₃H₁₉BO₁₀
Molecular Mass
466.20196
Exact Mass
466.10712721
Charge
0
InChI
InChI=1S/C23H19BO10/c1-30-20-11-14(5-9-18(20)26)3-7-16(25)13-17(32-24-33-22(28)23(29)34-24)8-4-15-6-10-19(27)21(12-15)31-2/h3-13,26-27H,1-2H3
InChIKey
CSMMVHRUFPYHCS-UHFFFAOYSA-N
Canonic Smiles
COc1cc(/C=C/C(=O)/C=C(\OB2OC(=O)C(=O)O2)/C=C/c2ccc(c(c2)OC)O)ccc1O
Isomeric Smiles
B1(OC(=O)C(=O)O1)O/C(=C\C(=O)/C=C/c1ccc(c(c1)OC)O)/C=C/c1ccc(c(c1)OC)O
Calculated Properties
JChem
Acid pKa
9.217662
H Acceptors
8
H Donor
2
LogD (pH = 5.5)
6.543017
LogD (pH = 7.4)
6.5365334
Log P
6.5431
Molar Refractivity
117.4953
Polarizability
45.804996
Polar Surface Area
137.82
Rotatable Bonds
9
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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