Molecule

ID:54091

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇F₃N₄
Molecular Mass
322.3281896
Exact Mass
322.14053122
Charge
0
InChI
InChI=1S/C16H17F3N4/c1-20-21-10-11-4-6-12(7-5-11)14-8-13(16(17,18)19)9-15(22-14)23(2)3/h4-10,20H,1-3H3/b21-10+
InChIKey
KSIVONIKNQUNKR-UFFVCSGVSA-N
Canonic Smiles
CN/N=C/c1ccc(cc1)c1nc(cc(c1)C(F)(F)F)N(C)C
Isomeric Smiles
c1c(nc(cc1C(F)(F)F)c1ccc(cc1)/C=N/NC)N(C)C
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.7007687
LogD (pH = 7.4)
4.0153723
Log P
4.0213633
Molar Refractivity
96.8338
Polarizability
31.961489
Polar Surface Area
40.52
Rotatable Bonds
5
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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