Geometry & MOs

Info

ID:	182609
PubChem CID:	76913767
Reduced:	BrNSH6C8 (1)
Stoich.:	ABCD6E8 (1)
Weight, g/mol:	290.101505
ΔH_f, kcal/mol:	71.07
Dipole, Da:	3.69
IP(EA), eV:	-9.67(-1.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(3,5-dioxo-1,2,4-triazinan-6-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

Drug info:

PubChemData

Smile

CC(=CC#N)C1=CC=C(S1)Br

DOS

IR

Vibrations