Geometry & MOs

Info

ID:	166872
PubChem CID:	74747155
Reduced:	SO2N5C25H32 (1)
Stoich.:	AB2C5D25E32 (1)
Weight, g/mol:	438.196371
ΔH_f, kcal/mol:	7.74
Dipole, Da:	3.57
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.120866
Charge, e:	1

Chem-info

IUPAC name:

2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(3-phenylprop-2-enyl)piperazin-4-ium-1-yl]ethanone

Drug info:

PubChemData

Smile

CC1=NN=C(N1C2=CC=CC=C2)SCC(=O)NCC(C3=CC=C(C=C3)OC)[NH+]4CCCCC4

DOS

IR

Vibrations