Molecule

ID:65654

General Information
Structure
MolImage
Molecular Formula
C₈H₅F₃N₂O
Molecular Mass
202.1333096
Exact Mass
202.03539745
Charge
0
InChI
InChI=1S/C8H5F3N2O/c9-8(10,11)5-3-13-7-4(6(5)14)1-2-12-7/h1-3H,(H2,12,13,14)
InChIKey
DGTFVDQQYXOMOX-UHFFFAOYSA-N
Canonic Smiles
FC(c1cnc2c(c1O)cc[nH]2)(F)F
Isomeric Smiles
c1(cnc2c(c1O)cc[nH]2)C(F)(F)F
Calculated Properties
JChem
Acid pKa
9.284474
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.7959647
LogD (pH = 7.4)
1.7905613
Log P
1.7960806
Molar Refractivity
42.8948
Polarizability
15.838459
Polar Surface Area
48.91
Rotatable Bonds
1
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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