Geometry & MOs

Info

ID:	335287
PubChem CID:	127254148
Reduced:	NO4C26H31 (1)
Stoich.:	AB4C26D31 (1)
Weight, g/mol:	469.225308
ΔH_f, kcal/mol:	-125.47
Dipole, Da:	2.23
IP(EA), eV:	-8.37(-0.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1R)-4a-hydroxy-1-(2-methoxyphenyl)-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(=O)/C=C/C4=CC=CC=C4)O

DOS

IR

Vibrations