Molecule

ID:28396

General Information
Structure
MolImage
Molecular Formula
C₆H₅F₃N₂O₂
Molecular Mass
194.1113096
Exact Mass
194.03031207
Charge
0
InChI
InChI=1S/C6H5F3N2O2/c1-11-4(6(7,8)9)2-3(10-11)5(12)13/h2H,1H3,(H,12,13)
InChIKey
QMIUBFUPVMQMRE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nn(c(c1)C(F)(F)F)C
Isomeric Smiles
c1(cc(nn1C)C(=O)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.1519437
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.0802648
LogD (pH = 7.4)
-2.2111912
Log P
1.2423887
Molar Refractivity
47.6968
Polarizability
12.936207
Polar Surface Area
55.12
Rotatable Bonds
2
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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