Molecule

ID:43784

General Information
Structure
MolImage
Molecular Formula
C₈H₇F₃N₂O₃
Molecular Mass
236.1479896
Exact Mass
236.04087675
Charge
0
InChI
InChI=1S/C8H7F3N2O3/c1-2-16-6(15)4-3-12-7(8(9,10)11)13-5(4)14/h3H,2H2,1H3,(H,12,13,14)
InChIKey
QTKCIBZWYLMGRS-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnc(nc1O)C(F)(F)F
Isomeric Smiles
c1(cnc(nc1O)C(F)(F)F)C(=O)OCC
Calculated Properties
JChem
Acid pKa
11.840767
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.0216095
LogD (pH = 7.4)
3.0215945
Log P
3.0216098
Molar Refractivity
47.4252
Polarizability
17.03038
Polar Surface Area
72.31
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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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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