Geometry & MOs

Info

ID:	166162
PubChem CID:	74644131
Reduced:	SO2N3H16C18 (1)
Stoich.:	AB2C3D16E18 (1)
Weight, g/mol:	398.073001
ΔH_f, kcal/mol:	44.78
Dipole, Da:	1.98
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.813156
Charge, e:	1

Chem-info

IUPAC name:

2-[[5-(4-chlorophenoxy)-1-prop-2-enyl-1,2,4-triazin-1-ium-3-yl]sulfanyl]-1-phenylethanone

Drug info:

PubChemData

Smile

C[N+]1=NC(=NC(=C1)OC2=CC=CC=C2)SCC(=O)C3=CC=CC=C3

DOS

IR

Vibrations