Molecule

ID:62913

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇F₃N₄
Molecular Mass
322.3281896
Exact Mass
322.14053122
Charge
0
InChI
InChI=1S/C16H17F3N4/c17-16(18,19)12-5-3-10(4-6-12)13-9-22-15(20)23-14(13)11-2-1-7-21-8-11/h3-6,9,11,21H,1-2,7-8H2,(H2,20,22,23)
InChIKey
BTYTYPUKIUVWLY-UHFFFAOYSA-N
Canonic Smiles
Nc1ncc(c(n1)C1CCCNC1)c1ccc(cc1)C(F)(F)F
Isomeric Smiles
c1(c(cnc(n1)N)c1ccc(C(F)(F)F)cc1)C1CNCCC1
Calculated Properties
JChem
Acid pKa
16.895576
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.39940816
LogD (pH = 7.4)
0.4198762
Log P
2.8155248
Molar Refractivity
83.3477
Polarizability
31.506851
Polar Surface Area
63.83
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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