Molecule

ID:127437

General Information
Structure
MolImage
Molecular Formula
C₃₃H₂₅F₃O₄
Molecular Mass
542.5444096
Exact Mass
542.17049394
Charge
0
InChI
InChI=1S/C33H25F3O4/c34-33(35,36)24-13-9-20(10-14-24)19-39-25-15-11-21(12-16-25)23-17-22-5-1-2-6-26(22)28(18-23)30-31(37)27-7-3-4-8-29(27)40-32(30)38/h1-16,23,28,38H,17-19H2
InChIKey
OWUZCVPRFKSBRG-UHFFFAOYSA-N
Canonic Smiles
Oc1oc2ccccc2c(=O)c1C1CC(Cc2c1cccc2)c1ccc(cc1)OCc1ccc(cc1)C(F)(F)F
Isomeric Smiles
C1C(Cc2ccccc2C1c1c(oc2ccccc2c1=O)O)c1ccc(cc1)OCc1ccc(cc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
7.952052
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
8.424611
LogD (pH = 7.4)
8.318795
Log P
8.426142
Molar Refractivity
155.7014
Polarizability
54.931705
Polar Surface Area
55.76
Rotatable Bonds
6
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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