Molecule

ID:126600

General Information
Structure
MolImage
Molecular Formula
C₂₄H₂₀O₉
Molecular Mass
452.4102
Exact Mass
452.11073222
Charge
0
InChI
InChI=1S/C24H20O9/c25-14-3-1-10(5-17(14)28)12-8-21(31)32-20-9-16(27)13-7-19(30)23(33-24(13)22(12)20)11-2-4-15(26)18(29)6-11/h1-6,9,12,19,23,25-30H,7-8H2/t12-,19+,23+/m0/s1
InChIKey
LKCOZWLUAKSRQM-IBUUURQNSA-N
Canonic Smiles
O=C1Oc2cc(O)c3c(c2[C@@H](C1)c1ccc(c(c1)O)O)O[C@@H]([C@@H](C3)O)c1ccc(c(c1)O)O
Isomeric Smiles
O=C1Oc2c(c3O[C@H](c4ccc(O)c(O)c4)[C@H](O)Cc3c(O)c2)[C@H](c2ccc(O)c(O)c2)C1
Calculated Properties
JChem
Acid pKa
8.713556
H Acceptors
8
H Donor
6
LogD (pH = 5.5)
2.8250246
LogD (pH = 7.4)
2.8045015
Log P
2.8252883
Molar Refractivity
115.0215
Polarizability
44.19281
Polar Surface Area
156.91
Rotatable Bonds
2
Lipinski's Rule of Five
false
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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