Geometry & MOs

Info

ID:	335400
PubChem CID:	127254262
Reduced:	ClNO5C30H32 (1)
Stoich.:	ABC5D30E32 (1)
Weight, g/mol:	436.236208
ΔH_f, kcal/mol:	-191.85
Dipole, Da:	5.27
IP(EA), eV:	-9.14(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(1R)-1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(3,5-dimethylphenyl)acetamide

Drug info:

PubChemData

Smile

C1CCC2(CCN([C@H](C2C1)C3=CC=C(C=C3)Cl)C(=O)COC4=CC5=C(C=C4)C6=C(CCCC6)C(=O)O5)O

DOS

IR

Vibrations