Molecule

ID:99706

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅F₆N₃
Molecular Mass
363.3008192
Exact Mass
363.11701682
Charge
0
InChI
InChI=1S/C16H15F6N3/c17-15(18,19)10-2-3-12-11(8-10)13(9-14(24-12)16(20,21)22)25-6-1-4-23-5-7-25/h2-3,8-9,23H,1,4-7H2
InChIKey
ZFUYIJNUMWMHSA-UHFFFAOYSA-N
Canonic Smiles
FC(c1ccc2c(c1)c(cc(n2)C(F)(F)F)N1CCCNCC1)(F)F
Isomeric Smiles
N1CCN(c2cc(nc3c2cc(cc3)C(F)(F)F)C(F)(F)F)CCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.6889251
LogD (pH = 7.4)
1.7133732
Log P
3.904523
Molar Refractivity
81.6041
Polarizability
30.325878
Polar Surface Area
28.16
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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