Molecule

ID:36879

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇F₃N₂O
Molecular Mass
228.1705896
Exact Mass
228.05104751
Charge
0
InChI
InChI=1S/C10H7F3N2O/c11-10(12,13)7-3-1-2-4-8(7)15-9(16)5-6-14/h1-4H,5H2,(H,15,16)
InChIKey
QRMBMSKLEQIKLX-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)Nc1ccccc1C(F)(F)F
Isomeric Smiles
C(c1c(cccc1)NC(=O)CC#N)(F)(F)F
Calculated Properties
JChem
Acid pKa
9.044445
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.0388582
LogD (pH = 7.4)
2.0292537
Log P
2.038982
Molar Refractivity
52.2181
Polarizability
18.172531
Polar Surface Area
52.89
Rotatable Bonds
3
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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