Geometry & MOs

Info

ID:	178675
PubChem CID:	76366895
Reduced:	O3N6C22H32 (1)
Stoich.:	A3B6C22D32 (1)
Weight, g/mol:	420.15247
ΔH_f, kcal/mol:	-112.89
Dipole, Da:	3.77
IP(EA), eV:	-8.49(-0.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-bromo-5-propan-2-ylpyrazolidin-3-yl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone

Drug info:

PubChemData

Smile

CC1(CC2C(CC(C(=O)N2)C(=O)NCCN3CCN(CC3)C4=NC=CC=N4)C(=O)C1)C

DOS

IR

Vibrations