Molecule

ID:30525

General Information
Structure
MolImage
Molecular Formula
C₈H₅F₃N₂O₂S
Molecular Mass
250.1977096
Exact Mass
250.00238307
Charge
0
InChI
InChI=1S/C8H5F3N2O2S/c1-13-6-3(2-4(16-6)7(14)15)5(12-13)8(9,10)11/h2H,1H3,(H,14,15)
InChIKey
YBJKAEFBOTWXOW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc2c(s1)n(nc2C(F)(F)F)C
Isomeric Smiles
c12c(nn(c1sc(c2)C(=O)O)C)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.297512
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.42422572
LogD (pH = 7.4)
-0.81717813
Log P
2.6094503
Molar Refractivity
59.9614
Polarizability
18.315062
Polar Surface Area
55.12
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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