Molecule

ID:101683

General Information
Structure
MolImage
Molecular Formula
C₅H₃F₃N₂O
Molecular Mass
164.0853296
Exact Mass
164.01974739
Charge
0
InChI
InChI=1S/C5H3F3N2O/c6-5(7,8)4-9-2-1-3(11)10-4/h1-2H,(H,9,10,11)
InChIKey
PDCVDVCPQWFGAX-UHFFFAOYSA-N
Canonic Smiles
FC(c1nccc(=O)[nH]1)(F)F
Isomeric Smiles
c1([nH]c(=O)ccn1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
7.1998744
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.6156496
LogD (pH = 7.4)
0.2828987
Log P
0.6232447
Molar Refractivity
30.3599
Polarizability
10.682372
Polar Surface Area
41.46
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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