Geometry & MOs

Info

ID:	71763
PubChem CID:	48415345
Reduced:	N3O5C22H29 (1)
Stoich.:	A3B5C22D29 (1)
Weight, g/mol:	403.08954
ΔH_f, kcal/mol:	-125.31
Dipole, Da:	4.64
IP(EA), eV:	-8.38(0.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(3-bromophenyl)-4-(4-but-3-ynylpiperazine-1-carbonyl)pyrrolidin-2-one

Drug info:

PubChemData

Smile

COC1=CC(=CC(=C1OC)OC)N2CC(CC2=O)C(=O)N3CCN(CC3)CCC#C

DOS

IR

Vibrations