Molecule

ID:58604

General Information
Structure
Molecular Formula
C₁₁H₇F₃N₂O
Molecular Mass
240.1812896
Exact Mass
240.05104751
Charge
0
InChI
InChI=1S/C11H7F3N2O/c12-11(13,14)9-6-8(15-10(17)16-9)7-4-2-1-3-5-7/h1-6H,(H,15,16,17)
InChIKey
XQQSFWKOCNZPPF-UHFFFAOYSA-N
Canonic Smiles
Oc1nc(cc(n1)c1ccccc1)C(F)(F)F
Isomeric Smiles
c1(nc(cc(n1)C(F)(F)F)c1ccccc1)O
Calculated Properties
JChem
Acid pKa
12.621102
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.7217307
LogD (pH = 7.4)
3.721728
Log P
3.7217307
Molar Refractivity
55.0151
Polarizability
21.162228
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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