Molecule

ID:100684

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₂F₃NOS
Molecular Mass
335.3434896
Exact Mass
335.05916967
Charge
0
InChI
InChI=1S/C17H12F3NOS/c1-21-15-8-3-2-7-13(15)14(10-22)16(21)23-12-6-4-5-11(9-12)17(18,19)20/h2-10H,1H3
InChIKey
MQLWZRFIOJNWPO-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(Sc2cccc(c2)C(F)(F)F)n(c2c1cccc2)C
Isomeric Smiles
n1(c2c(cccc2)c(c1Sc1cc(ccc1)C(F)(F)F)C=O)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
5.1640754
LogD (pH = 7.4)
5.1640754
Log P
5.1640754
Molar Refractivity
86.5363
Polarizability
32.76403
Polar Surface Area
22.0
Rotatable Bonds
4
Lipinski's Rule of Five
false
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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