Geometry & MOs

Info

ID:	71685
PubChem CID:	48415203
Reduced:	O3N4C18H22 (1)
Stoich.:	A3B4C18D22 (1)
Weight, g/mol:	316.160935
ΔH_f, kcal/mol:	48.02
Dipole, Da:	6.93
IP(EA), eV:	-8.89(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-but-3-ynylpiperazin-1-yl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)C2=CC(=C(C=C2)NC3CC3)[N+](=O)[O-]

DOS

IR

Vibrations