Geometry & MOs

Info

ID:	406857
PubChem CID:	135078801
Reduced:	NH29C31 (1)
Stoich.:	AB29C31 (1)
Weight, g/mol:	408.10486
ΔH_f, kcal/mol:	124.93
Dipole, Da:	1.14
IP(EA), eV:	-9.27(-0.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-6-(4-bromophenyl)-2-diazonio-1-(2,4-dimethylpentan-3-yloxy)-1-oxohex-2-en-3-olate

Drug info:

PubChemData

Smile

CC(=C)C(C1=CC=CC=C1)C(C2=CC=CC=C2)C3=CC=CC(=C3)C=NCC4=CC=CC=C4

DOS

IR

Vibrations