Geometry & MOs

Info

ID:	179062
PubChem CID:	76428840
Reduced:	O3N4H24C27 (1)
Stoich.:	A3B4C24D27 (1)
Weight, g/mol:	411.190654
ΔH_f, kcal/mol:	-37.85
Dipole, Da:	3.11
IP(EA), eV:	-8.71(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[3-(hydroxymethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-1-phenyl-5-propylpyrazole-4-carboxamide

Drug info:

PubChemData

Smile

C1CN2C(CN1C(=O)C3=CC4=CC=CC=C4C=C3)C(=O)NC(C2=O)CC5=CNC6=CC=CC=C65

DOS

IR

Vibrations