Geometry & MOs

Info

ID:	218277
PubChem CID:	85089119
Reduced:	O3C13H18 (2)
Stoich.:	A3B13C18 (2)
Weight, g/mol:	444.241293
ΔH_f, kcal/mol:	-222.85
Dipole, Da:	3.95
IP(EA), eV:	-8.58(0.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[3-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one

Drug info:

PubChemData

Smile

CC12CC(C3C(C1CC(C2OCOC)OCOC)CCC4=C3C=CC(=C4)OCOC)C#C

DOS

IR

Vibrations