Geometry & MOs

Info

ID:	174907
PubChem CID:	75831220
Reduced:	OF3N3C22H33 (1)
Stoich.:	AB3C3D22E33 (1)
Weight, g/mol:	411.276001
ΔH_f, kcal/mol:	-183.1
Dipole, Da:	2.25
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752138
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[NH+]1CCN(C(C1)C2=CC=CC=C2)CCCNC(=O)C3CCCC(C3)C(F)(F)F

DOS

IR

Vibrations