Molecule

ID:22491

General Information
Structure
MolImage
Molecular Formula
C₆H₅F₃N₂OS
Molecular Mass
210.1769096
Exact Mass
210.00746845
Charge
0
InChI
InChI=1S/C6H5F3N2OS/c1-2-11-4(6(7,8)9)3(13-2)5(10)12/h1H3,(H2,10,12)
InChIKey
HTIHRJDIZSTSGF-UHFFFAOYSA-N
Canonic Smiles
Cc1sc(c(n1)C(F)(F)F)C(=O)N
Isomeric Smiles
s1c(nc(c1C(=O)N)C(F)(F)F)C
Calculated Properties
JChem
Acid pKa
11.917206
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0018816
LogD (pH = 7.4)
1.0018936
Log P
1.0018818
Molar Refractivity
40.1713
Polarizability
14.38832
Polar Surface Area
55.98
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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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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