Molecule

ID:43377

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)7-3-1-2-6(4-7)8-5-9(14)16-15-8/h1-5H,14H2
InChIKey
RSEUZDISEUUYML-UHFFFAOYSA-N
Canonic Smiles
Nc1onc(c1)c1cccc(c1)C(F)(F)F
Isomeric Smiles
c1(cccc(c1)c1cc(on1)N)C(F)(F)F
Calculated Properties
JChem
Acid pKa
15.7704735
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.5089877
LogD (pH = 7.4)
2.5090792
Log P
2.5090804
Molar Refractivity
52.1916
Polarizability
19.505697
Polar Surface Area
52.05
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
No Data Available
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Molecule Details
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References
Bioactivity
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