Molecule

ID:9568

General Information
Structure
Molecular Formula
C₉H₆F₃NOS
Molecular Mass
233.2102496
Exact Mass
233.01221948
Charge
0
InChI
InChI=1S/C9H6F3NOS/c10-9(11,12)5-1-2-7-6(3-5)13-8(14)4-15-7/h1-3H,4H2,(H,13,14)
InChIKey
CDCYQWJTDZXFCS-UHFFFAOYSA-N
Canonic Smiles
O=C1CSc2c(N1)cc(cc2)C(F)(F)F
Isomeric Smiles
c1c(cc2c(c1)SCC(=O)N2)C(F)(F)F
Calculated Properties
JChem
Acid pKa
12.553306
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.1070168
LogD (pH = 7.4)
2.107014
Log P
2.107017
Molar Refractivity
53.2421
Polarizability
18.772486
Polar Surface Area
29.1
Rotatable Bonds
1
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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