Molecule

ID:45123

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅F₃N₄
Molecular Mass
296.2909096
Exact Mass
296.12488116
Charge
0
InChI
InChI=1S/C14H15F3N4/c15-14(16,17)13-19-11-5-2-1-4-10(11)12(20-13)21-8-3-6-18-7-9-21/h1-2,4-5,18H,3,6-9H2
InChIKey
PHKQYXUECQYYDB-UHFFFAOYSA-N
Canonic Smiles
FC(c1nc2ccccc2c(n1)N1CCNCCC1)(F)F
Isomeric Smiles
n1c(c2c(nc1C(F)(F)F)cccc2)N1CCCNCC1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.040902913
LogD (pH = 7.4)
1.1965213
Log P
3.3286357
Molar Refractivity
74.798
Polarizability
28.189442
Polar Surface Area
41.05
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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