Geometry & MOs

Info

ID:	15002
PubChem CID:	426798
Reduced:	SN3O4H20C25 (1)
Stoich.:	AB3C4D20E25 (1)
Weight, g/mol:	458.117452
ΔH_f, kcal/mol:	41.48
Dipole, Da:	5.32
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.132534
Charge, e:	1

Chem-info

IUPAC name:

3-(3-methoxyanilino)-1-(4-nitrophenyl)-2-quinolin-1-ium-1-yl-3-sulfanylprop-2-en-1-one

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1)NC(=C(C(=O)C2=CC=C(C=C2)[N+](=O)[O-])[N+]3=CC=CC4=CC=CC=C43)S

DOS

IR

Vibrations