Molecule

ID:104167

General Information
Structure
MolImage
Molecular Formula
C₄₂H₂₄O₁₄
Molecular Mass
752.63156
Exact Mass
752.11660545
Charge
0
InChI
InChI=1S/2C21H12O7/c22-11-2-5-15-17(8-11)27-18-9-12(23)3-6-16(18)21(15)14-4-1-10(19(24)25)7-13(14)20(26)28-21;22-11-2-5-14-17(8-11)27-18-9-12(23)3-6-15(18)21(14)16-7-10(19(24)25)1-4-13(16)20(26)28-21/h2*1-9,22-23H,(H,24,25)
InChIKey
BPVHBBXCESDRKW-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3ccc(c2)C(=O)O)ccc(c1)O.Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cc(cc2)C(=O)O)ccc(c1)O
Isomeric Smiles
OC(=O)c1cc2c(cc1)C1(OC2=O)c2ccc(O)cc2Oc2c1ccc(O)c2.OC(=O)c1cc2c(cc1)C(=O)OC12c2ccc(O)cc2Oc2c1ccc(O)c2
Calculated Properties
JChem
LogD (pH = 7.4)
0.16
LogD (pH = 5.5)
1.59
Log P
3.54
Rotatable Bonds
2
H Donor
3
H Acceptors
5
Lipinski's Rule of Five
false
Acid pKa
3.54
Polar Surface Area
113.29
Polarizability
36.28
Molar Refractivity
98.48
LOG S
-4.96
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
References
Bioactivity
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