Molecule

ID:96482

General Information
Structure
MolImage
Molecular Formula
C₁₉H₆F₂₁N₃O
Molecular Mass
691.2369072
Exact Mass
691.01755445
Charge
0
InChI
InChI=1S/C19H6F21N3O/c20-11(21,14(28,29)15(30,31)16(32,33)17(34,35)18(36,37)19(38,39)40)10(44)41-6-1-3-7(4-2-6)43-9(13(25,26)27)5-8(42-43)12(22,23)24/h1-5H,(H,41,44)
InChIKey
FIWIAAIUCLDVLY-UHFFFAOYSA-N
Canonic Smiles
O=C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)Nc1ccc(cc1)n1nc(cc1C(F)(F)F)C(F)(F)F
Isomeric Smiles
n1(c2ccc(cc2)NC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)c(cc(n1)C(F)(F)F)C(F)(F)F
Calculated Properties
JChem
Acid pKa
12.01778
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
8.694508
LogD (pH = 7.4)
8.694498
Log P
8.694508
Molar Refractivity
99.7538
Polarizability
35.947277
Polar Surface Area
46.92
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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