Molecule

ID:8389

General Information
Structure
MolImage
Molecular Formula
C₈H₆ClF₃N₂O₂
Molecular Mass
254.5936496
Exact Mass
254.00698978
Charge
0
InChI
InChI=1S/C8H6ClF3N2O2/c1-2-16-6(15)4-3-13-7(8(10,11)12)14-5(4)9/h3H,2H2,1H3
InChIKey
DSULCDCBENGHAX-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnc(nc1Cl)C(F)(F)F
Isomeric Smiles
c1nc(nc(c1C(=O)OCC)Cl)C(F)(F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.882273
LogD (pH = 7.4)
2.882273
Log P
2.882273
Molar Refractivity
50.9969
Polarizability
18.381706
Polar Surface Area
52.08
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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