Molecule

ID:51491

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁F₃N₂O
Molecular Mass
244.2130496
Exact Mass
244.08234764
Charge
0
InChI
InChI=1S/C11H11F3N2O/c1-10(2,3)8-4-7(11(12,13)14)6(5-15)9(17)16-8/h4H,1-3H3,(H,16,17)
InChIKey
QVFWPGJSZRZLAM-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(O)nc(cc1C(F)(F)F)C(C)(C)C
Isomeric Smiles
c1(c(C(F)(F)F)cc(nc1O)C(C)(C)C)C#N
Calculated Properties
JChem
Acid pKa
9.710952
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.7112904
LogD (pH = 7.4)
3.7092307
Log P
3.7113168
Molar Refractivity
56.1847
Polarizability
20.38638
Polar Surface Area
56.91
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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