Geometry & MOs

Info

ID:	382592
PubChem CID:	134973850
Reduced:	N5O8C17H19 (1)
Stoich.:	A5B8C17D19 (1)
Weight, g/mol:	226.084124
ΔH_f, kcal/mol:	-224.76
Dipole, Da:	4.38
IP(EA), eV:	-9.46(-1.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(3aS,5S,7aR)-5-(hydroxymethyl)-3-oxo-1,4,5,7a-tetrahydro-2-benzofuran-3a-yl] acetate

Drug info:

PubChemData

Smile

CC(=O)NC1=C2C(=CN(C2=NC=N1)[C@H]3C[C@H]([C@H](O3)COC(=O)C)OC(=O)C)[N+](=O)[O-]

DOS

IR

Vibrations