Geometry & MOs

Info

ID:	14440
PubChem CID:	411413
Reduced:	NOC18H20 (1)
Stoich.:	ABC18D20 (1)
Weight, g/mol:	266.154489
ΔH_f, kcal/mol:	33.18
Dipole, Da:	5.09
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.765666
Charge, e:	1

Chem-info

IUPAC name:

2-(2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)-1-phenylethanone

Drug info:

PubChemData

Smile

C[N+]1(CCC2=CC=CC=C2C1)CC(=O)C3=CC=CC=C3

DOS

IR

Vibrations