Molecule

ID:37897

General Information
Structure
MolImage
Molecular Formula
C₉H₅F₃N₂OS
Molecular Mass
246.2090096
Exact Mass
246.00746845
Charge
0
InChI
InChI=1S/C9H5F3N2OS/c10-9(11,12)7-4-5(13-8(15)14-7)6-2-1-3-16-6/h1-4H,(H,13,14,15)
InChIKey
ROAZETBLNZFDDH-UHFFFAOYSA-N
Canonic Smiles
Oc1nc(cc(n1)c1cccs1)C(F)(F)F
Isomeric Smiles
C(c1nc(nc(c1)c1sccc1)O)(F)(F)F
Calculated Properties
JChem
Acid pKa
12.497867
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.4988787
LogD (pH = 7.4)
3.4988751
Log P
3.4988787
Molar Refractivity
51.905
Polarizability
20.00061
Polar Surface Area
46.01
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
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Molecule Details
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References
Bioactivity
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