Geometry & MOs

Info

ID:	372536
PubChem CID:	131299392
Reduced:	BrNSO2H6C11 (1)
Stoich.:	ABCD2E6F11 (1)
Weight, g/mol:	280.96876
ΔH_f, kcal/mol:	-2.53
Dipole, Da:	7.39
IP(EA), eV:	-9.51(-1.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(7-bromo-1-oxo-8aH-isoquinolin-3-yl)acetic acid

Drug info:

PubChemData

Smile

C1=CC(=C2C(=C1)SC(=C2C(=O)O)Br)CC#N

DOS

IR

Vibrations