Geometry & MOs

Info

ID:	193938
PubChem CID:	78459090
Reduced:	O2N4C22H31 (1)
Stoich.:	A2B4C22D31 (1)
Weight, g/mol:	384.12043
ΔH_f, kcal/mol:	-36.71
Dipole, Da:	4.41
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.141978
Charge, e:	1

Chem-info

IUPAC name:

(4-benzyl-2-methylpiperazin-4-ium-1-yl)-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)NC(=O)C(=O)NCC(C2=CC=C(C=C2)N(C)C)[NH+](C)C)C

DOS

IR

Vibrations