Molecule

ID:6668

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(n1)O)(F)F
Isomeric Smiles
c1(nc(ccn1)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
11.416242
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9663558
LogD (pH = 7.4)
1.9663156
Log P
1.9663564
Molar Refractivity
30.6513
Polarizability
10.738321
Polar Surface Area
46.01
Rotatable Bonds
1
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
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Molecule Details
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References
Bioactivity
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