Molecule

ID:54555

General Information
Structure
Molecular Formula
C₁₄H₁₆F₃N₃O₂
Molecular Mass
315.2909496
Exact Mass
315.11946143
Charge
0
InChI
InChI=1S/C14H16F3N3O2/c1-13(2,3)22-12(21)20-6-9-8-4-5-18-11(8)19-7-10(9)14(15,16)17/h4-5,7H,6H2,1-3H3,(H,18,19)(H,20,21)
InChIKey
NKUMBOLAZOLBTQ-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)NCc1c2cc[nH]c2ncc1C(F)(F)F
Isomeric Smiles
c1(cnc2c(c1CNC(=O)OC(C)(C)C)cc[nH]2)C(F)(F)F
Calculated Properties
JChem
Acid pKa
12.837952
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.7157562
LogD (pH = 7.4)
2.7174883
Log P
2.7175117
Molar Refractivity
74.2603
Polarizability
28.07826
Polar Surface Area
67.01
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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