Geometry & MOs

Info

ID:	223420
PubChem CID:	85335015
Reduced:	BrO4C15H16 (1)
Stoich.:	AB4C15D16 (1)
Weight, g/mol:	340.051778
ΔH_f, kcal/mol:	-119.27
Dipole, Da:	6.25
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.048097
Charge, e:	0

Chem-info

IUPAC name:

2-(benzenesulfonyl)-5-(4-nitrophenyl)penta-2,4-dienenitrile

Drug info:

PubChemData

Smile

CC(C)C1CC2(C1C3=CC=CC=C3OC2=O)C(=O)O.[Br-]

DOS

IR

Vibrations