Geometry & MOs

Info

ID:	335226
PubChem CID:	127254087
Reduced:	NO4C29H37 (1)
Stoich.:	AB4C29D37 (1)
Weight, g/mol:	333.194008
ΔH_f, kcal/mol:	-145.12
Dipole, Da:	4.28
IP(EA), eV:	-8.28(-0.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)C1=CC=C(C=C1)/C=C/C(=O)N2CCC3(CCCCC3[C@@H]2C4=C(C=C(C=C4)OC)OC)O

DOS

IR

Vibrations