Molecule

ID:129377

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₄O₁₅
Molecular Mass
506.32686
Exact Mass
506.03326975
Charge
0
InChI
InChI=1S/C21H14O15/c22-6-1-4(19(30)31)2-8(12(6)24)36-18-11(21(34)35)10(15(27)16(28)17(18)29)9-5(20(32)33)3-7(23)13(25)14(9)26/h1-3,22-29H,(H,30,31)(H,32,33)(H,34,35)
InChIKey
IGSQOFHPQLBLHF-UHFFFAOYSA-N
Canonic Smiles
Oc1c(Oc2cc(cc(c2O)O)C(=O)O)c(C(=O)O)c(c(c1O)O)c1c(cc(c(c1O)O)O)C(=O)O
Isomeric Smiles
Oc1c(c(c(Oc2cc(cc(O)c2O)C(=O)O)c(O)c1O)C(=O)O)c1c(cc(O)c(O)c1O)C(=O)O
Calculated Properties
JChem
Acid pKa
2.8211322
H Acceptors
14
H Donor
11
LogD (pH = 5.5)
-4.3922367
LogD (pH = 7.4)
-8.867065
Log P
1.6649845
Molar Refractivity
115.0508
Polarizability
43.923325
Polar Surface Area
282.97
Rotatable Bonds
5
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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