Geometry & MOs

Info

ID:	82156
PubChem CID:	49855699
Reduced:	OF4N5H25C26 (1)
Stoich.:	AB4C5D25E26 (1)
Weight, g/mol:	485.234828
ΔH_f, kcal/mol:	-158.2
Dipole, Da:	6.51
IP(EA), eV:	-9.01(-1.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-(benzenesulfonyl)piperazin-1-yl]-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone

Drug info:

PubChemData

Smile

C1CC2(C1)CCN(C(C2)CNC3=NC=C(C=C3)C(F)(F)F)C(=O)C4=C(C=CC(=C4)F)C5=NC=CC=N5

DOS

IR

Vibrations