Geometry & MOs

Info

ID:	51959
PubChem CID:	12014730
Reduced:	BrO2N3H16C25 (1)
Stoich.:	AB2C3D16E25 (1)
Weight, g/mol:	326.064447
ΔH_f, kcal/mol:	52.52
Dipole, Da:	2.15
IP(EA), eV:	-8.89(-1.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-chlorophenyl)-[2-(4-methylphenyl)sulfanylpyridin-1-ium-1-yl]azanide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)N2C(=O)C(=C(C2=O)NC3=CC=C(C=C3)Br)C4=NC5=CC=CC=C5C=C4

DOS

IR

Vibrations