Molecule

ID:22088

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄F₃N₃
Molecular Mass
245.2441696
Exact Mass
245.11398212
Charge
0
InChI
InChI=1S/C11H14F3N3/c1-8-7-17(5-4-15-8)10-3-2-9(6-16-10)11(12,13)14/h2-3,6,8,15H,4-5,7H2,1H3
InChIKey
QJUQPDWOTZCCLR-UHFFFAOYSA-N
Canonic Smiles
CC1NCCN(C1)c1ccc(cn1)C(F)(F)F
Isomeric Smiles
c1c(cnc(c1)N1CCNC(C1)C)C(F)(F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.789307
LogD (pH = 7.4)
0.73592174
Log P
2.21657
Molar Refractivity
59.7911
Polarizability
21.691387
Polar Surface Area
28.16
Rotatable Bonds
2
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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