Geometry & MOs

Info

ID:	165262
PubChem CID:	74523354
Reduced:	F3O3N5H18C21 (1)
Stoich.:	A3B3C5D18E21 (1)
Weight, g/mol:	329.259289
ΔH_f, kcal/mol:	-168.32
Dipole, Da:	4.32
IP(EA), eV:	-8.7(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

11-(4-tert-butylcyclohexyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

Drug info:

PubChemData

Smile

COC1=CC=CC=C1NC2=NC(=NC(=N2)N)COC(=O)C=CC3=CC=C(C=C3)C(F)(F)F

DOS

IR

Vibrations