Geometry & MOs

Info

ID:	256767
PubChem CID:	103141223
Reduced:	BrFN4C11H12 (1)
Stoich.:	ABC4D11E12 (1)
Weight, g/mol:	274.142976
ΔH_f, kcal/mol:	40.37
Dipole, Da:	3.13
IP(EA), eV:	-8.62(-0.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N',N'-dimethyl-N-(5-nitroisoquinolin-8-yl)propane-1,3-diamine

Drug info:

PubChemData

Smile

CN1C=CC(=N1)C(C2=C(C=CC(=C2)F)Br)NN

DOS

IR

Vibrations