Geometry & MOs

Info

ID:	335284
PubChem CID:	127254145
Reduced:	N3O3C28H37 (1)
Stoich.:	A3B3C28D37 (1)
Weight, g/mol:	435.240959
ΔH_f, kcal/mol:	-123.63
Dipole, Da:	3.81
IP(EA), eV:	-7.74(-0.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-1-[(1R)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one

Drug info:

PubChemData

Smile

CCN(CC)C1=CC=C(C=C1)[C@H]2C3CCCCC3(CCN2C(=O)C4=CC(=CC=C4)NC(=O)C)O

DOS

IR

Vibrations