Geometry & MOs

Info

ID:	336884
PubChem CID:	127255891
Reduced:	ClPS2N4O7C21H24 (1)
Stoich.:	ABC2D4E7F21G24 (1)
Weight, g/mol:	446.8292
ΔH_f, kcal/mol:	-311.64
Dipole, Da:	5.36
IP(EA), eV:	-8.88(-1.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(6E)-6-[1-amino-2-(2,5-dibromophenyl)ethylidene]-3-bromocyclohexa-2,4-dien-1-one

Drug info:

PubChemData

Smile

CC(C)(C)S(=O)(=O)C1=C(C=C2C(=C1)C(=NC=N2)NC3=CC4=C(C=C3)SC=N4)OCCOP(=O)(O)O.Cl

DOS

IR

Vibrations