Molecule

ID:54569

General Information
Structure
Molecular Formula
C₇H₅F₃N₂O₂
Molecular Mass
206.1220096
Exact Mass
206.03031207
Charge
0
InChI
InChI=1S/C7H5F3N2O2/c8-7(9,10)3-1-4(6(13)14)5(11)12-2-3/h1-2H,(H2,11,12)(H,13,14)
InChIKey
KTYDRFWLNANPIH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(cnc1N)C(F)(F)F
Isomeric Smiles
c1(cnc(c(c1)C(=O)O)N)C(F)(F)F
Calculated Properties
JChem
Acid pKa
2.544714
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.24036591
LogD (pH = 7.4)
-1.1288873
Log P
0.41845697
Molar Refractivity
42.1449
Polarizability
14.469615
Polar Surface Area
76.21
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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