Geometry & MOs

Info

ID:	71736
PubChem CID:	48415289
Reduced:	FOSN2C19H19 (1)
Stoich.:	ABCD2E19F19 (1)
Weight, g/mol:	321.184112
ΔH_f, kcal/mol:	15.66
Dipole, Da:	3.49
IP(EA), eV:	-8.87(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-but-3-ynylpiperazin-1-yl)-2-(4-pyrrol-1-ylphenyl)ethanone

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)C2=CC=C(S2)C3=CC=CC=C3F

DOS

IR

Vibrations