Geometry & MOs

Info

ID:	40339
PubChem CID:	8143958
Reduced:	O2N4C17H22 (1)
Stoich.:	A2B4C17D22 (1)
Weight, g/mol:	338.186852
ΔH_f, kcal/mol:	15.08
Dipole, Da:	8.3
IP(EA), eV:	-9.4(-1.38)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[[(4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]methyl]-1H-[1]benzofuro[3,2-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

C1CC[C@H]2CN(CC[C@H]2C1)CC3=NC4=C(N3)C=C(C=C4)[N+](=O)[O-]

DOS

IR

Vibrations