Geometry & MOs

Info

ID:	405411
PubChem CID:	135073853
Reduced:	O2C3N3H5 (2)
Stoich.:	A2B3C3D5 (2)
Weight, g/mol:	398.09151
ΔH_f, kcal/mol:	-38.64
Dipole, Da:	5.73
IP(EA), eV:	-10.05(-0.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(5-bromo-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]-5-ethylnonan-3-one

Drug info:

PubChemData

Smile

C(C([C@@H]1C(C([C@@H](O1)O)O)O)N=[N+]=[N-])N=[N+]=[N-]

DOS

IR

Vibrations