Geometry & MOs

Info

ID:	50007
PubChem CID:	11538738
Reduced:	N3O3C24H29 (1)
Stoich.:	A3B3C24D29 (1)
Weight, g/mol:	407.257277
ΔH_f, kcal/mol:	-27.92
Dipole, Da:	4.87
IP(EA), eV:	-8.88(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one

Drug info:

PubChemData

Smile

CC1=NC(=NO1)C2=CC=C(C=C2)C3=CC=C(C=C3)CN4CC[C@H](C4)OCCCOC

DOS

IR

Vibrations