Geometry & MOs

Info

ID:	414355
PubChem CID:	135087311
Reduced:	ClN3O3C18H22 (1)
Stoich.:	AB3C3D18E22 (1)
Weight, g/mol:	384.179755
ΔH_f, kcal/mol:	-61.72
Dipole, Da:	3.26
IP(EA), eV:	-9.46(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]ethanone

Drug info:

PubChemData

Smile

COCC1=NC(=NO1)CNC(=O)C2(CCCCC2)C3=CC=C(C=C3)Cl

DOS

IR

Vibrations