Geometry & MOs

Info

ID:	192243
PubChem CID:	78248782
Reduced:	O3N4C19H27 (1)
Stoich.:	A3B4C19D27 (1)
Weight, g/mol:	358.200491
ΔH_f, kcal/mol:	-72.29
Dipole, Da:	3.85
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.208411
Charge, e:	0

Chem-info

IUPAC name:

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidin-4-one

Drug info:

PubChemData

Smile

C1CC2C(C1)NC(NC2=O)N3CC[NH+](CC3)CC4=CC5=C(C=C4)OCO5

DOS

IR

Vibrations