Geometry & MOs

Info

ID:	71770
PubChem CID:	48415357
Reduced:	ClN2O2C17H21 (1)
Stoich.:	AB2C2D17E21 (1)
Weight, g/mol:	309.184112
ΔH_f, kcal/mol:	-9.41
Dipole, Da:	4.5
IP(EA), eV:	-8.82(0.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-but-3-ynylpiperazin-1-yl)-2-(2-methyl-1H-indol-3-yl)ethanone

Drug info:

PubChemData

Smile

CC(C(=O)N1CCN(CC1)CCC#C)OC2=CC=CC=C2Cl

DOS

IR

Vibrations