Geometry & MOs

Info

ID:	123274
PubChem CID:	50840181
Reduced:	ClSO2N3H20C21 (1)
Stoich.:	ABC2D3E20F21 (1)
Weight, g/mol:	491.035196
ΔH_f, kcal/mol:	29.05
Dipole, Da:	5.73
IP(EA), eV:	-9.38(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonylthiophen-3-yl]-5-(trifluoromethyl)-1,2-oxazole

Drug info:

PubChemData

Smile

C1CN(CCC1CC2=NC(=NO2)C3=CC=C(C=C3)Cl)C(=O)/C=C/C4=CC=CS4

DOS

IR

Vibrations