Geometry & MOs

Info

ID:	134216
PubChem CID:	51663484
Reduced:	N2O3H19C25 (1)
Stoich.:	A2B3C19D25 (1)
Weight, g/mol:	416.149798
ΔH_f, kcal/mol:	-20.22
Dipole, Da:	3.73
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.101255
Charge, e:	-1

Chem-info

IUPAC name:

(3S,4S)-2-benzyl-6,7-dimethoxy-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CN2[C@@H]([C@H](C3=CC=CC=C3C2=O)C(=O)[O-])C4=CNC5=CC=CC=C54

DOS

IR

Vibrations