Geometry & MOs

Info

ID:	335741
PubChem CID:	127254603
Reduced:	CuCl2S2N4C36H46 (1)
Stoich.:	AB2C2D4E36F46 (1)
Weight, g/mol:	403.200825
ΔH_f, kcal/mol:	131.19
Dipole, Da:	9.79
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 2.013874
Charge, e:	0

Chem-info

IUPAC name:

N-[2-(1-propan-2-ylindol-3-yl)ethyl]-2-[2-(1,2,4-triazol-4-yl)phenoxy]acetamide

Drug info:

PubChemData

Smile

CCCCCC(C)(C)N=C(C1=NC2=CC=CC=C2C=C1)[S-].CCCCCC(C)(C)N=C(C1=NC2=CC=CC=C2C=C1)[S-].[Cl-].[Cl-].[Cu+2]

DOS

IR

Vibrations