Molecule

ID:17156

General Information
Structure
MolImage
Molecular Formula
C₅H₆ClF₃N₄O₂
Molecular Mass
246.5749496
Exact Mass
246.01313779
Charge
0
InChI
InChI=1S/C5H5F3N4O2.ClH/c6-5(7,8)3-10-4(9)12(11-3)1-2(13)14;/h1H2,(H,13,14)(H2,9,10,11);1H
InChIKey
HWUVMIWZNBADKL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1nc(nc1N)C(F)(F)F.Cl
Isomeric Smiles
n1(nc(nc1N)C(F)(F)F)CC(=O)O.Cl
Calculated Properties
JChem
Acid pKa
2.9980788
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.8380574
LogD (pH = 7.4)
-2.8521104
Log P
0.42056233
Molar Refractivity
50.0284
Polarizability
13.486079
Polar Surface Area
94.03
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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