Molecule

ID:62361

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₇F₃N₂O
Molecular Mass
322.3248896
Exact Mass
322.12929783
Charge
0
InChI
InChI=1S/C17H17F3N2O/c18-17(19,20)14-6-2-1-4-12(14)10-13-5-3-7-15(22-13)16-11-21-8-9-23-16/h1-7,16,21H,8-11H2
InChIKey
KDXVJQXQVXHLKC-UHFFFAOYSA-N
Canonic Smiles
FC(c1ccccc1Cc1cccc(n1)C1CNCCO1)(F)F
Isomeric Smiles
C(c1c(Cc2nc(C3OCCNC3)ccc2)cccc1)(F)(F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.9529021
LogD (pH = 7.4)
2.6678805
Log P
3.2324085
Molar Refractivity
80.7338
Polarizability
30.645657
Polar Surface Area
34.15
Rotatable Bonds
4
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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