Molecule

ID:36591

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈ClF₃N₂O₂S₂
Molecular Mass
368.7823296
Exact Mass
367.96678185
Charge
0
InChI
InChI=1S/C12H8ClF3N2O2S2/c13-5-1-2-7(6(3-5)12(14,15)16)17-9(19)4-8-10(20)18-11(21)22-8/h1-3,8H,4H2,(H,17,19)(H,18,20,21)
InChIKey
BSLDQXNIFNAYTD-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(cc1C(F)(F)F)Cl)CC1SC(=NC1=O)S
Isomeric Smiles
N1=C(SC(C1=O)CC(=O)Nc1c(C(F)(F)F)cc(cc1)Cl)S
Calculated Properties
JChem
Acid pKa
5.567119
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.2036028
LogD (pH = 7.4)
2.376485
Log P
3.4463983
Molar Refractivity
81.5734
Polarizability
30.222685
Polar Surface Area
58.53
Rotatable Bonds
4
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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