Geometry & MOs

Info

ID:	39756
PubChem CID:	8142171
Reduced:	N3O3C23H30 (1)
Stoich.:	A3B3C23D30 (1)
Weight, g/mol:	384.174573
ΔH_f, kcal/mol:	-75.64
Dipole, Da:	6.48
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755393
Charge, e:	1

Chem-info

IUPAC name:

N-(2,3-dimethylphenyl)-2-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-ium-1-yl]acetamide

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)NC(=O)C[NH+]2CCN(CC2)C(=O)CC3=CC=CC=C3OC)C

DOS

IR

Vibrations