Geometry & MOs

Info

ID:	280135
PubChem CID:	103847110
Reduced:	N3O3C14H17 (1)
Stoich.:	A3B3C14D17 (1)
Weight, g/mol:	318.01162
ΔH_f, kcal/mol:	0.74
Dipole, Da:	8.59
IP(EA), eV:	-9.12(-1.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-bromo-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]isoquinolin-1-amine

Drug info:

PubChemData

Smile

COCC1CCCN(C1)C2=CC(=C(C=C2)C#N)[N+](=O)[O-]

DOS

IR

Vibrations