Geometry & MOs

Info

ID:	290621
PubChem CID:	109772091
Reduced:	BrSN3C12H16 (1)
Stoich.:	ABC3D12E16 (1)
Weight, g/mol:	524.17606
ΔH_f, kcal/mol:	60.79
Dipole, Da:	2.44
IP(EA), eV:	-9.05(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-benzyl-N-ethyl-N'-(3-imidazol-1-ylpropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboximidamide;hydroiodide

Drug info:

PubChemData

Smile

CN=C(NCC1=CC(=CS1)Br)NC2CC=CC2

DOS

IR

Vibrations