Molecule

ID:5253

General Information
Structure
Molecular Formula
C₁₉H₁₉F₃N₄
Molecular Mass
360.3761696
Exact Mass
360.15618129
Charge
0
InChI
InChI=1S/C19H19F3N4/c1-18(2,3)26-16-14-10-12(11-5-4-6-13(23)9-11)7-8-15(14)24-17(25-16)19(20,21)22/h4-10H,23H2,1-3H3,(H,24,25,26)
InChIKey
XQKJVNGGVLHNLA-UHFFFAOYSA-N
Canonic Smiles
Nc1cccc(c1)c1ccc2c(c1)c(nc(n2)C(F)(F)F)NC(C)(C)C
Isomeric Smiles
c1c(cccc1c1ccc2c(c1)c(nc(n2)C(F)(F)F)NC(C)(C)C)N
Calculated Properties
JChem
Acid pKa
18.541086
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
4.9697013
LogD (pH = 7.4)
4.981708
Log P
4.981863
Molar Refractivity
98.5846
Polarizability
37.53295
Polar Surface Area
63.83
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
5.03
LOG S
-5.09
Solubility (Water)
2.92e-03 g/l
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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