Molecule

ID:36592

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈ClF₃N₂O₂S₂
Molecular Mass
368.7823296
Exact Mass
367.96678185
Charge
0
InChI
InChI=1S/C12H8ClF3N2O2S2/c13-6-2-1-5(12(14,15)16)3-7(6)17-9(19)4-8-10(20)18-11(21)22-8/h1-3,8H,4H2,(H,17,19)(H,18,20,21)
InChIKey
DOKWHASLIRBNKP-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cc(ccc1Cl)C(F)(F)F)CC1SC(=NC1=O)S
Isomeric Smiles
N1=C(SC(C1=O)CC(=O)Nc1cc(C(F)(F)F)ccc1Cl)S
Calculated Properties
JChem
Acid pKa
5.660538
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.239324
LogD (pH = 7.4)
2.392305
Log P
3.4463983
Molar Refractivity
81.5734
Polarizability
30.235237
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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