Geometry & MOs

Info

ID:	174908
PubChem CID:	75831221
Reduced:	O2N4C24H35 (1)
Stoich.:	A2B4C24D35 (1)
Weight, g/mol:	410.268176
ΔH_f, kcal/mol:	-36.66
Dipole, Da:	4.4
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752090
Charge, e:	0

Chem-info

IUPAC name:

4-acetyl-3-ethyl-5-methyl-N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-1H-pyrrole-2-carboxamide

Drug info:

PubChemData

Smile

CCC1=C(NC(=C1C(=O)C)C)C(=O)NCCCN2CC[NH+](CC2C3=CC=CC=C3)C

DOS

IR

Vibrations