Geometry & MOs

Info

ID:	66274
PubChem CID:	46501255
Reduced:	ClINOH8C13 (2)
Stoich.:	ABCDE8F13 (2)
Weight, g/mol:	487.97885
ΔH_f, kcal/mol:	72.46
Dipole, Da:	7.67
IP(EA), eV:	-8.75(-1.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(6Z)-4-chloro-2-iodo-6-[[3-(5-methyl-1,3-benzoxazol-2-yl)anilino]methylidene]cyclohexa-2,4-dien-1-one

Drug info:

PubChemData

Smile

C1=CC(=CC=C1C2=CC=C(C=C2)N/C=C\3/C(=O)C(=CC(=C3)Cl)I)N/C=C\4/C(=O)C(=CC(=C4)Cl)I

DOS

IR

Vibrations