Geometry & MOs

Info

ID:	15333
PubChem CID:	438187
Reduced:	BrO2F3N3H14C22 (1)
Stoich.:	AB2C3D3E14F22 (1)
Weight, g/mol:	488.02215
ΔH_f, kcal/mol:	-105.48
Dipole, Da:	6.67
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.325284
Charge, e:	1

Chem-info

IUPAC name:

2-bromo-N-[6-methoxy-9-(trifluoromethyl)-12aH-acenaphthyleno[1,2-b]quinoxalin-12-ium-12-ylidene]acetamide

Drug info:

PubChemData

Smile

COC1=C2C3=NC4=C(C=CC(=C4)C(F)(F)F)[N+](=NC(=O)CBr)C3C5=CC=CC(=C52)C=C1

DOS

IR

Vibrations