Geometry & MOs

Info

ID:	335265
PubChem CID:	127254126
Reduced:	NO5C22H27 (1)
Stoich.:	AB5C22D27 (1)
Weight, g/mol:	349.188923
ΔH_f, kcal/mol:	-166.98
Dipole, Da:	2.91
IP(EA), eV:	-8.28(-0.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (1R)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)OC)[C@H]2C3CCCCC3(CCN2C(=O)C4=CC=CO4)O

DOS

IR

Vibrations