Geometry & MOs

Info

ID:	166364
PubChem CID:	74677884
Reduced:	N3O4C22H28 (1)
Stoich.:	A3B4C22D28 (1)
Weight, g/mol:	460.190617
ΔH_f, kcal/mol:	-92.54
Dipole, Da:	6.98
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753507
Charge, e:	1

Chem-info

IUPAC name:

N-[4,5-dimethoxy-2-[4-(oxolan-2-ylmethyl)piperazin-4-ium-1-carbonyl]phenyl]thiophene-2-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C(=O)N2CC[NH+](CC2)CC3CCCO3)NC(=O)C4=CC=CO4

DOS

IR

Vibrations