Geometry & MOs

Info

ID:	173789
PubChem CID:	75683060
Reduced:	Cl2O2N3H14C15 (1)
Stoich.:	A2B2C3D14E15 (1)
Weight, g/mol:	394.213067
ΔH_f, kcal/mol:	50.64
Dipole, Da:	8.29
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.028788
Charge, e:	1

Chem-info

IUPAC name:

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone

Drug info:

PubChemData

Smile

C1C(C2=C(N1CC3=CC(=C(C=C3)Cl)Cl)C=CC(=C2)[N+](=O)[O-])[NH3+]

DOS

IR

Vibrations