Molecule

ID:42525

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)7-2-1-3-8(6-7)15-9(16)4-5-14/h1-3,6H,4H2,(H,15,16)
InChIKey
HYPXSLNQQNLJDY-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)Nc1cccc(c1)C(F)(F)F
Isomeric Smiles
c1(cc(NC(=O)CC#N)ccc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
9.052029
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.0388603
LogD (pH = 7.4)
2.0294201
Log P
2.038982
Molar Refractivity
52.2181
Polarizability
18.171854
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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