Molecule

ID:51442

General Information
Structure
MolImage
Molecular Formula
C₅H₃F₃N₂O₂
Molecular Mass
180.0847296
Exact Mass
180.01466201
Charge
0
InChI
InChI=1S/C5H3F3N2O2/c6-5(7,8)4-9-2(11)1-3(12)10-4/h1H,(H2,9,10,11,12)
InChIKey
AMGBKPNVGVAFEN-UHFFFAOYSA-N
Canonic Smiles
FC(c1nc(O)cc(n1)O)(F)F
Isomeric Smiles
c1(nc(cc(n1)O)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
11.177481
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.31328
LogD (pH = 7.4)
2.3132102
Log P
2.3132808
Molar Refractivity
32.9457
Polarizability
11.4915285
Polar Surface Area
66.24
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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