Molecule

ID:96319

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀ClF₃N₂O₂S
Molecular Mass
350.7439096
Exact Mass
350.01036091
Charge
0
InChI
InChI=1S/C13H10ClF3N2O2S/c14-7-10(20)19(12-18-6-5-11(21)22-12)9-4-2-1-3-8(9)13(15,16)17/h1-4H,5-7H2
InChIKey
SXZLIILJKFRAOM-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)N(c1ccccc1C(F)(F)F)C1=NCCC(=O)S1
Isomeric Smiles
N(C1=NCCC(=O)S1)(c1c(cccc1)C(F)(F)F)C(=O)CCl
Calculated Properties
JChem
Acid pKa
15.201197
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.2573373
LogD (pH = 7.4)
3.257345
Log P
3.2573452
Molar Refractivity
77.2632
Polarizability
28.928274
Polar Surface Area
49.74
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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