Geometry & MOs

Info

ID:	71647
PubChem CID:	48415153
Reduced:	SN3O3C21H29 (1)
Stoich.:	AB3C3D21E29 (1)
Weight, g/mol:	316.104563
ΔH_f, kcal/mol:	-59.6
Dipole, Da:	1.52
IP(EA), eV:	-9.03(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-but-3-ynylpiperazin-1-yl)-(4-fluoro-1-benzothiophen-2-yl)methanone

Drug info:

PubChemData

Smile

CC1CCCCN1S(=O)(=O)C2=CC=C(C=C2)C(=O)N3CCN(CC3)CCC#C

DOS

IR

Vibrations