Molecule

ID:96121

General Information
Structure
MolImage
Molecular Formula
C₂₂H₁₆F₁₃NO₃
Molecular Mass
589.3465816
Exact Mass
589.09226024
Charge
0
InChI
InChI=1S/C22H16F13NO3/c1-38-12-7-11(8-13(9-12)39-2)10-36-16(37)14-5-3-4-6-15(14)17(23,24)18(25,26)19(27,28)20(29,30)21(31,32)22(33,34)35/h3-9H,10H2,1-2H3,(H,36,37)
InChIKey
IVYYTHGYPJAPCJ-UHFFFAOYSA-N
Canonic Smiles
COc1cc(CNC(=O)c2ccccc2C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)cc(c1)OC
Isomeric Smiles
N(C(=O)c1c(cccc1)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)Cc1cc(cc(c1)OC)OC
Calculated Properties
JChem
Acid pKa
14.337513
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
6.8377547
LogD (pH = 7.4)
6.8377547
Log P
6.8377547
Molar Refractivity
106.8858
Polarizability
39.034275
Polar Surface Area
47.56
Rotatable Bonds
11
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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