Geometry & MOs

Info

ID:	335382
PubChem CID:	127254244
Reduced:	NO3C26H33 (1)
Stoich.:	AB3C26D33 (1)
Weight, g/mol:	499.235873
ΔH_f, kcal/mol:	-86.24
Dipole, Da:	1.43
IP(EA), eV:	-8.16(0.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1R)-1-(2,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(9H-xanthen-9-yl)methanone

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations