Geometry & MOs

Info

ID:	302486
PubChem CID:	124361941
Reduced:	NOC11H11 (3)
Stoich.:	ABC11D11 (3)
Weight, g/mol:	464.196074
ΔH_f, kcal/mol:	-2.16
Dipole, Da:	7.09
IP(EA), eV:	-8.31(-0.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[(8S,8aS)-6-amino-2-benzyl-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinolin-8-yl]phenoxy]acetamide

Drug info:

PubChemData

Smile

COC1=CC(=CC(=C1)[C@@H]2[C@H](N3[C@H](C2(C#N)C#N)C=CC4=CC=CC=C43)C(=O)C56CC7CC(C5)CC(C7)C6)OC

DOS

IR

Vibrations