Molecule

ID:9407

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁F₃N₂O
Molecular Mass
244.2130496
Exact Mass
244.08234764
Charge
0
InChI
InChI=1S/C11H11F3N2O/c12-11(13,14)7-3-4-8-9(6-7)16-10(15-8)2-1-5-17/h3-4,6,17H,1-2,5H2,(H,15,16)
InChIKey
FDRMNTVCDKSRNL-UHFFFAOYSA-N
Canonic Smiles
OCCCc1nc2c([nH]1)ccc(c2)C(F)(F)F
Isomeric Smiles
c1(ccc2c(c1)nc([nH]2)CCCO)C(F)(F)F
Calculated Properties
JChem
Acid pKa
12.449016
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.4309062
LogD (pH = 7.4)
1.9543072
Log P
1.9688431
Molar Refractivity
56.5395
Polarizability
21.777437
Polar Surface Area
48.91
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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