Molecule

ID:130115

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₀O₁₃
Molecular Mass
470.2963
Exact Mass
470.01214038
Charge
0
InChI
InChI=1S/C21H10O13/c22-7-2-6(19(28)29)16(15(27)12(7)24)32-9-3-5-11-10-4(20(30)34-18(11)14(9)26)1-8(23)13(25)17(10)33-21(5)31/h1-3,22-27H,(H,28,29)
InChIKey
BPAOAXAAABIQKR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(O)c(c(c1Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O)O)O
Isomeric Smiles
Oc1cc2c(=O)oc3c(O)c(Oc4c(C(=O)O)cc(O)c(O)c4O)cc4c3c2c(c1O)oc4=O
Calculated Properties
JChem
Acid pKa
3.4473083
H Acceptors
10
H Donor
7
LogD (pH = 5.5)
0.8072751
LogD (pH = 7.4)
-1.3199606
Log P
2.8666618
Molar Refractivity
108.0664
Polarizability
41.583
Polar Surface Area
220.51
Rotatable Bonds
3
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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