Molecule

ID:53420

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃ClF₃N₃OS
Molecular Mass
351.7750296
Exact Mass
351.04199539
Charge
0
InChI
InChI=1S/C13H13ClF3N3OS/c14-9-5-8(13(15,16)17)6-18-11(9)20-3-1-12(2-4-20)19-10(21)7-22-12/h5-6H,1-4,7H2,(H,19,21)
InChIKey
IAMTVNIHOIPSIE-UHFFFAOYSA-N
Canonic Smiles
O=C1CSC2(N1)CCN(CC2)c1ncc(cc1Cl)C(F)(F)F
Isomeric Smiles
c1(ncc(C(F)(F)F)cc1Cl)N1CCC2(NC(=O)CS2)CC1
Calculated Properties
JChem
Acid pKa
9.746144
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.0171754
LogD (pH = 7.4)
3.0200245
Log P
3.021813
Molar Refractivity
79.2539
Polarizability
29.496895
Polar Surface Area
45.23
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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