Geometry & MOs

Info

ID:	39965
PubChem CID:	8143293
Reduced:	N3O4H22C23 (1)
Stoich.:	A3B4C22D23 (1)
Weight, g/mol:	404.161031
ΔH_f, kcal/mol:	-35.08
Dipole, Da:	11.13
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.860860
Charge, e:	1

Chem-info

IUPAC name:

2-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]methyl]-1H-[1]benzofuro[3,2-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

C1C[C@H]([NH+](C1)CC2=NC(=O)C3=C(N2)C4=CC=CC=C4O3)C5=CC6=C(C=C5)OCCO6

DOS

IR

Vibrations