Geometry & MOs

Info

ID:	133044
PubChem CID:	51467995
Reduced:	OSN5H26C30 (1)
Stoich.:	ABC5D26E30 (1)
Weight, g/mol:	422.028606
ΔH_f, kcal/mol:	117.17
Dipole, Da:	8.55
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.225989
Charge, e:	1

Chem-info

IUPAC name:

(3,5-dichloro-2-hydroxyphenyl)methylidene-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]azanium

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1)[N+](=C(C2=CC3=C(N4C(=NC3=O)SC(=N4)CC5=CC=CC=C5)N)C)CC6=CC=CC=C6

DOS

IR

Vibrations