Geometry & MOs

Info

ID:	166164
PubChem CID:	74644179
Reduced:	ClSO2N4C21H22 (1)
Stoich.:	ABC2D4E21F22 (1)
Weight, g/mol:	481.005955
ΔH_f, kcal/mol:	5.72
Dipole, Da:	3.83
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.820956
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC[N+]1=NC(=NC(=C1)OC2=CC=C(C=C2)Cl)SCC(=O)NCC3=CC=C(C=C3)C

DOS

IR

Vibrations