Geometry & MOs

Info

ID:	55997
PubChem CID:	17398280
Reduced:	S2N3O3C20H21 (1)
Stoich.:	A2B3C3D20E21 (1)
Weight, g/mol:	321.147727
ΔH_f, kcal/mol:	-55.6
Dipole, Da:	6.12
IP(EA), eV:	-9.31(-1.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3-methyl-1-benzofuran-2-yl)-(4-pyridin-4-ylpiperazin-1-yl)methanone

Drug info:

PubChemData

Smile

CC1CCCN(C1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC4=C(C=C3)N=CS4

DOS

IR

Vibrations