Molecule
ID:98572
General Information
Molecular Formula
C₅H₂F₃NO₂S
Molecular Mass
197.1350896
Exact Mass
196.97583397
Charge
0
InChI
InChI=1S/C5H2F3NO2S/c6-5(7,8)2-1-12-3(9-2)4(10)11/h1H,(H,10,11)
InChIKey
UJIAFLBUSAICKJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1scc(n1)C(F)(F)F
Isomeric Smiles
s1c(nc(c1)C(F)(F)F)C(=O)O
Calculated Properties
JChem
Acid pKa
2.9404213
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.5856966
LogD (pH = 7.4)
-1.5503862
Log P
1.9308652
Molar Refractivity
33.6015
Polarizability
12.322794
Polar Surface Area
50.19
Rotatable Bonds
2
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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