Geometry & MOs

Info

ID:	128936
PubChem CID:	51063814
Reduced:	BrN2O3H5C9 (1)
Stoich.:	AB2C3D5E9 (1)
Weight, g/mol:	251.079373
ΔH_f, kcal/mol:	-18.16
Dipole, Da:	6.67
IP(EA), eV:	-10.36(-1.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-hydroxy-2-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)Br)C2=NC(=NO2)C(=O)O

DOS

IR

Vibrations