Geometry & MOs

Info

ID:	335374
PubChem CID:	127254236
Reduced:	NO6C28H35 (1)
Stoich.:	AB6C28D35 (1)
Weight, g/mol:	361.225308
ΔH_f, kcal/mol:	-201.67
Dipole, Da:	2.35
IP(EA), eV:	-8.39(-0.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)OC)[C@H]2C3CCCCC3(CCN2C(=O)/C=C/C4=CC(=C(C=C4)OC)OC)O

DOS

IR

Vibrations