Geometry & MOs

Info

ID:	39964
PubChem CID:	8143292
Reduced:	S2N5H15C17 (1)
Stoich.:	A2B5C15D17 (1)
Weight, g/mol:	404.161031
ΔH_f, kcal/mol:	123.28
Dipole, Da:	2.1
IP(EA), eV:	-9.04(-1.3)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[[(2S)-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

C1CCC2=C(CC1)SC3=C2C(=NC=N3)SC4=NN=C5N4C=CC=C5

DOS

IR

Vibrations