Molecule

ID:96114

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₂F₁₃NO₂
Molecular Mass
545.2940216
Exact Mass
545.06604549
Charge
0
InChI
InChI=1S/C20H12F13NO2/c1-36-11-6-4-5-10(9-11)34-14(35)12-7-2-3-8-13(12)15(21,22)16(23,24)17(25,26)18(27,28)19(29,30)20(31,32)33/h2-9H,1H3,(H,34,35)
InChIKey
VOMCYYCOQUOYFL-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)NC(=O)c1ccccc1C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Isomeric Smiles
N(c1cccc(c1)OC)C(=O)c1c(cccc1)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Calculated Properties
JChem
Acid pKa
11.338625
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
7.288521
LogD (pH = 7.4)
7.288474
Log P
7.2885213
Molar Refractivity
97.3684
Polarizability
34.909264
Polar Surface Area
38.33
Rotatable Bonds
9
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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