Geometry & MOs

Info

ID:	44540
PubChem CID:	10503958
Reduced:	O2N3C29H33 (1)
Stoich.:	A2B3C29D33 (1)
Weight, g/mol:	455.28964
ΔH_f, kcal/mol:	-32.06
Dipole, Da:	3.99
IP(EA), eV:	-8.94(-0.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[4-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)butyl]piperazin-1-yl]-N-propylbenzamide

Drug info:

PubChemData

Smile

CCC[C@@H]([C@@H](C1=CC=CC=C1)C2=CC=C(C=C2)CN3C(=NC4=C3N=C(C=C4C)C)CC)C(=O)O

DOS

IR

Vibrations