Geometry & MOs

Info

ID:	62755
PubChem CID:	26736631
Reduced:	N3O3C22H30 (1)
Stoich.:	A3B3C22D30 (1)
Weight, g/mol:	417.192666
ΔH_f, kcal/mol:	-96.85
Dipole, Da:	3.4
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.095882
Charge, e:	1

Chem-info

IUPAC name:

N-(1-benzylpiperidin-1-ium-4-yl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide

Drug info:

PubChemData

Smile

CCC1=C(C(=C(N1)C(=O)NC2CC[NH+](CC2)CC3=CC=CC=C3)C)C(=O)OC

DOS

IR

Vibrations