Geometry & MOs

Info

ID:	173605
PubChem CID:	75660430
Reduced:	N3O4C8H8 (1)
Stoich.:	A3B4C8D8 (1)
Weight, g/mol:	329.171262
ΔH_f, kcal/mol:	-10.0
Dipole, Da:	12.08
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.973327
Charge, e:	1

Chem-info

IUPAC name:

[3-hydroxy-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]-[[5-(hydroxymethyl)furan-2-yl]methyl]azanium

Drug info:

PubChemData

Smile

CCNC=C(C=C(C#N)C(=O)[O-])[N+](=O)[O-]

DOS

IR

Vibrations