Geometry & MOs

Info

ID:	71558
PubChem CID:	48415036
Reduced:	SN3O3C22H31 (1)
Stoich.:	AB3C3D22E31 (1)
Weight, g/mol:	323.199762
ΔH_f, kcal/mol:	-59.8
Dipole, Da:	1.85
IP(EA), eV:	-8.96(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-but-3-ynylpiperazin-1-yl)-4-(1H-indol-3-yl)butan-1-one

Drug info:

PubChemData

Smile

CN(C1CCCCC1)S(=O)(=O)C2=CC=CC(=C2)C(=O)N3CCN(CC3)CCC#C

DOS

IR

Vibrations