Molecule

ID:22082

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆F₃N₃O
Molecular Mass
275.2701496
Exact Mass
275.12454681
Charge
0
InChI
InChI=1S/C12H16F3N3O/c13-12(14,15)10-1-2-11(16-9-10)18-5-3-17(4-6-18)7-8-19/h1-2,9,19H,3-8H2
InChIKey
AWMALSJZVLRFNA-UHFFFAOYSA-N
Canonic Smiles
OCCN1CCN(CC1)c1ccc(cn1)C(F)(F)F
Isomeric Smiles
c1(cnc(cc1)N1CCN(CC1)CCO)C(F)(F)F
Calculated Properties
JChem
Acid pKa
15.593097
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.31735212
LogD (pH = 7.4)
1.2389197
Log P
1.4929408
Molar Refractivity
66.9593
Polarizability
24.203522
Polar Surface Area
39.6
Rotatable Bonds
4
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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