Molecule

ID:129288

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₁F₃N₂O
Molecular Mass
304.2665496
Exact Mass
304.08234764
Charge
0
InChI
InChI=1S/C16H11F3N2O/c17-16(18,19)11-6-7-13-12(8-11)15(20-9-14(22)21-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,21,22)
InChIKey
UUBMOUNXQFMBQF-UHFFFAOYSA-N
Canonic Smiles
O=C1CN=C(c2c(N1)ccc(c2)C(F)(F)F)c1ccccc1
Isomeric Smiles
C1C(=O)Nc2c(cc(cc2)C(F)(F)F)C(=N1)c1ccccc1
Calculated Properties
JChem
Acid pKa
12.295779
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.485355
LogD (pH = 7.4)
3.4858131
Log P
3.4858243
Molar Refractivity
77.8649
Polarizability
27.671741
Polar Surface Area
41.46
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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