Molecule

ID:100774

General Information
Structure
MolImage
Molecular Formula
C₁₁H₇F₃N₂O
Molecular Mass
240.1812896
Exact Mass
240.05104751
Charge
0
InChI
InChI=1S/C11H7F3N2O/c12-11(13,14)8-6-9(17)16-10(15-8)7-4-2-1-3-5-7/h1-6H,(H,15,16,17)
InChIKey
SMUCGWAIODOUCG-UHFFFAOYSA-N
Canonic Smiles
Oc1nc(nc(c1)C(F)(F)F)c1ccccc1
Isomeric Smiles
n1c(nc(cc1C(F)(F)F)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
12.156672
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.0104237
LogD (pH = 7.4)
4.0104165
Log P
4.0104237
Molar Refractivity
66.0295
Polarizability
20.544308
Polar Surface Area
46.01
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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