Molecule

ID:101583

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(14)4-3-12-7(15)13-5(4)8(9,10)11/h3H,2H2,1H3,(H,12,13,15)
InChIKey
NDYMZBLTCALOTK-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnc(nc1C(F)(F)F)O
Isomeric Smiles
c1(c(C(F)(F)F)nc(nc1)O)C(=O)OCC
Calculated Properties
JChem
Acid pKa
11.978894
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.0489397
LogD (pH = 7.4)
2.0489285
Log P
2.04894
Molar Refractivity
47.0248
Polarizability
17.030945
Polar Surface Area
72.31
Rotatable Bonds
4
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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