Geometry & MOs

Info

ID:	391768
PubChem CID:	135009363
Reduced:	N3O4C17H20 (1)
Stoich.:	A3B4C17D20 (1)
Weight, g/mol:	393.03242
ΔH_f, kcal/mol:	-86.25
Dipole, Da:	2.41
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.827520
Charge, e:	0

Chem-info

IUPAC name:

(Z)-2-(5-bromo-2-ethoxycarbonyl-1H-isoquinolin-1-yl)-2-diazonio-1-ethoxyethenolate

Drug info:

PubChemData

Smile

CCO/C(=C(/C1C2=CC=CC=C2C=C(N1C(=O)OCC)C)\[N+]#N)/O

DOS

IR

Vibrations