Molecule

ID:41179

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(4-7)15-6-9(16)5-14-15/h1-6,16H
InChIKey
SGZRMGCFXYGLQZ-UHFFFAOYSA-N
Canonic Smiles
Oc1cnn(c1)c1cccc(c1)C(F)(F)F
Isomeric Smiles
n1(ncc(c1)O)c1cc(ccc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
7.687922
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.630619
LogD (pH = 7.4)
2.4601314
Log P
2.6333475
Molar Refractivity
52.3743
Polarizability
19.159697
Polar Surface Area
38.05
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
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Molecule Details
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References
Bioactivity
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