Geometry & MOs

Info

ID:	283169
PubChem CID:	103962150
Reduced:	BrSN2O3C9H11 (1)
Stoich.:	ABC2D3E9F11 (1)
Weight, g/mol:	319.98303
ΔH_f, kcal/mol:	-19.16
Dipole, Da:	11.94
IP(EA), eV:	-9.59(-1.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-bromo-5-nitro-1-[2-(sulfanylmethyl)butyl]pyridin-4-one

Drug info:

PubChemData

Smile

CC(CN1C=C(C(=O)C(=C1)Br)[N+](=O)[O-])CS

DOS

IR

Vibrations