Molecule
ID:65796
General Information
Molecular Formula
C₅H₃F₂N₃O
Molecular Mass
159.0936264
Exact Mass
159.02441817
Charge
0
InChI
InChI=1S/C5H3F2N3O/c6-2-1-9-4(7)3(10-2)5(8)11/h1H,(H2,8,11)
InChIKey
WIQUNYNMYIJSCV-UHFFFAOYSA-N
Canonic Smiles
Fc1cnc(c(n1)C(=O)N)F
Isomeric Smiles
c1(cnc(c(n1)C(=O)N)F)F
Calculated Properties
JChem
Acid pKa
9.8461685
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.15232573
LogD (pH = 7.4)
-0.15096274
Log P
-0.15234321
Molar Refractivity
32.9128
Polarizability
11.195804
Polar Surface Area
68.87
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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