Geometry & MOs

Info

ID:	299202
PubChem CID:	117679075
Reduced:	ClN3O6H16C21 (1)
Stoich.:	AB3C6D16E21 (1)
Weight, g/mol:	356.97828
ΔH_f, kcal/mol:	-90.27
Dipole, Da:	3.95
IP(EA), eV:	-9.76(-1.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-bromo-N'-methyl-N'-methylsulfonylisoquinoline-6-carbohydrazide

Drug info:

PubChemData

Smile

COC(=O)C1=CC=C(C=C1)CN(C2=NC=C(C=C2)Cl)C(=O)OC3=CC=C(C=C3)[N+](=O)[O-]

DOS

IR

Vibrations