Molecule

ID:95414

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀F₃NOS
Molecular Mass
237.2420096
Exact Mass
237.04351961
Charge
0
InChI
InChI=1S/C9H10F3NOS/c1-6-4-7(9(10,11)12)5-8(13-6)15-3-2-14/h4-5,14H,2-3H2,1H3
InChIKey
RQZLNKRENUYFHU-UHFFFAOYSA-N
Canonic Smiles
OCCSc1nc(C)cc(c1)C(F)(F)F
Isomeric Smiles
n1c(cc(cc1C)C(F)(F)F)SCCO
Calculated Properties
JChem
Acid pKa
15.436092
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.0270607
LogD (pH = 7.4)
2.037544
Log P
2.0376792
Molar Refractivity
54.0342
Polarizability
19.767849
Polar Surface Area
33.12
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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