Molecule

ID:100423

General Information
Structure
MolImage
Molecular Formula
C₇H₅F₃N₂O₂
Molecular Mass
206.1220096
Exact Mass
206.03031207
Charge
0
InChI
InChI=1S/C7H5F3N2O2/c1-14-5(13)4-2-3-11-6(12-4)7(8,9)10/h2-3H,1H3
InChIKey
VBFLWQBZJODKRL-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccnc(n1)C(F)(F)F
Isomeric Smiles
n1c(ccnc1C(F)(F)F)C(=O)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.6620142
LogD (pH = 7.4)
1.6620142
Log P
1.6620142
Molar Refractivity
40.0102
Polarizability
14.535804
Polar Surface Area
52.08
Rotatable Bonds
3
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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