Molecule

ID:19722

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇F₃N₂O
Molecular Mass
262.2713896
Exact Mass
262.12929783
Charge
0
InChI
InChI=1S/C12H17F3N2O/c1-17(2)6-3-7-18-11-5-4-9(8-10(11)16)12(13,14)15/h4-5,8H,3,6-7,16H2,1-2H3
InChIKey
KEGXJFRXIWKCST-UHFFFAOYSA-N
Canonic Smiles
CN(CCCOc1ccc(cc1N)C(F)(F)F)C
Isomeric Smiles
C(c1cc(c(cc1)OCCCN(C)C)N)(F)(F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.370071
LogD (pH = 7.4)
0.09008399
Log P
1.9431013
Molar Refractivity
66.0798
Polarizability
23.958977
Polar Surface Area
38.49
Rotatable Bonds
6
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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