Molecule

ID:45085

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆F₃N₃O
Molecular Mass
299.2915496
Exact Mass
299.12454681
Charge
0
InChI
InChI=1S/C14H16F3N3O/c1-7-5-9(14(15,16)17)10-8(11(18)21)6-20(12(10)19-7)13(2,3)4/h5-6H,1-4H3,(H2,18,21)
InChIKey
SFPZQVDTOJLNCD-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(c2c(n1)n(cc2C(=O)N)C(C)(C)C)C(F)(F)F
Isomeric Smiles
c1(c2c(n(c1)C(C)(C)C)nc(cc2C(F)(F)F)C)C(=O)N
Calculated Properties
JChem
Acid pKa
14.512264
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.354034
LogD (pH = 7.4)
2.3592255
Log P
2.359292
Molar Refractivity
73.2861
Polarizability
26.982197
Polar Surface Area
60.91
Rotatable Bonds
3
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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