Molecule

ID:54517

General Information
Structure
Molecular Formula
C₇H₅F₃N₂O
Molecular Mass
190.1226096
Exact Mass
190.03539745
Charge
0
InChI
InChI=1S/C7H5F3N2O/c8-7(9,10)5-1-4(3-13)6(11)12-2-5/h1-3H,(H2,11,12)
InChIKey
NIQLESVRCYJLFZ-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(cnc1N)C(F)(F)F
Isomeric Smiles
c1(cnc(c(c1)C=O)N)C(F)(F)F
Calculated Properties
JChem
Acid pKa
19.930147
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7146347
LogD (pH = 7.4)
1.7608315
Log P
1.7614558
Molar Refractivity
41.4727
Polarizability
13.878065
Polar Surface Area
55.98
Rotatable Bonds
2
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
References
Bioactivity
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