Molecule

ID:132508

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃F₃KO₉
Molecular Mass
445.3625296
Exact Mass
445.01487334
Charge
0
InChI
InChI=1S/C16H13F3O9.K/c17-16(18,19)7-4-9(20)27-8-3-5(1-2-6(7)8)26-15-12(23)10(21)11(22)13(28-15)14(24)25;/h1-4,10-13,15,21-23H,(H,24,25);
InChIKey
WJDSTCFAMAOWDB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1OC(Oc2ccc3c(c2)oc(=O)cc3C(F)(F)F)C(C(C1O)O)O.[K]
Isomeric Smiles
c1cc2c(cc(=O)oc2cc1OC1C(C(C(C(O1)C(=O)O)O)O)O)C(F)(F)F.[K]
Calculated Properties
JChem
Acid pKa
2.9290667
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
-2.3309457
LogD (pH = 7.4)
-3.2866142
Log P
0.19582243
Molar Refractivity
80.7558
Polarizability
31.53167
Polar Surface Area
142.75
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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