Geometry & MOs

Info

ID:	335300
PubChem CID:	127254161
Reduced:	NO6C27H31 (1)
Stoich.:	AB6C27D31 (1)
Weight, g/mol:	425.220223
ΔH_f, kcal/mol:	-194.17
Dipole, Da:	2.47
IP(EA), eV:	-8.6(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)[C@H]2C3CCCCC3(CCN2C(=O)/C=C/C4=CC5=C(C=C4)OCO5)O)OC

DOS

IR

Vibrations