Geometry & MOs

Info

ID:	446904
PubChem CID:	135278653
Reduced:	BrIPN2C8H9 (1)
Stoich.:	ABCD2E8F9 (1)
Weight, g/mol:	433.194974
ΔH_f, kcal/mol:	16.12
Dipole, Da:	1.87
IP(EA), eV:	-8.95(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

4-[2-(4-tert-butylphenoxy)-5-ethylsulfanylphenyl]-7-hydroxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1Br)NPI)C=N

DOS

IR

Vibrations