Molecule

ID:114198

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)8-3-1-2-7(6-8)9-4-5-10(17)16-15-9/h1-6H,(H,16,17)
InChIKey
XNYLGZGSUSLBKD-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(nn1)c1cccc(c1)C(F)(F)F
Isomeric Smiles
C(c1cc(c2nnc(cc2)O)ccc1)(F)(F)F
Calculated Properties
JChem
Acid pKa
8.45728
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.9771216
LogD (pH = 7.4)
2.941641
Log P
2.97762
Molar Refractivity
56.7967
Polarizability
21.1593
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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