Geometry & MOs

Info

ID:	335244
PubChem CID:	127254105
Reduced:	N2O4C29H36 (1)
Stoich.:	A2B4C29D36 (1)
Weight, g/mol:	423.240959
ΔH_f, kcal/mol:	-123.92
Dipole, Da:	3.22
IP(EA), eV:	-7.87(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(1R)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenylpropan-1-one

Drug info:

PubChemData

Smile

CCN(CC)C1=CC=C(C=C1)[C@H]2C3CCCCC3(CCN2C(=O)/C=C/C4=CC5=C(C=C4)OCO5)O

DOS

IR

Vibrations