Molecule

ID:132710

General Information
Structure
MolImage
Molecular Formula
C₂₅H₁₆O₉
Molecular Mass
460.38914
Exact Mass
460.07943209
Charge
0
InChI
InChI=1S/C25H16O9/c1-12(26)31-15-4-7-18-21(10-15)33-22-11-16(32-13(2)27)5-8-19(22)25(18)20-9-14(23(28)29)3-6-17(20)24(30)34-25/h3-11H,1-2H3,(H,28,29)
InChIKey
QMOGCCYGOPYYNT-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cc(cc2)C(=O)O)ccc(c1)OC(=O)C
Isomeric Smiles
CC(=O)Oc1ccc2c(c1)Oc1cc(ccc1C12c2cc(ccc2C(=O)O1)C(=O)O)OC(=O)C
Calculated Properties
JChem
Acid pKa
3.5429149
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.4091979
LogD (pH = 7.4)
-0.002541239
Log P
3.3595784
Molar Refractivity
116.7793
Polarizability
44.47892
Polar Surface Area
125.43
Rotatable Bonds
5
Lipinski's Rule of Five
true
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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