Geometry & MOs

Info

ID:	335286
PubChem CID:	127254147
Reduced:	NO5C27H33 (1)
Stoich.:	AB5C27D33 (1)
Weight, g/mol:	421.225308
ΔH_f, kcal/mol:	-167.19
Dipole, Da:	3.16
IP(EA), eV:	-8.27(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)/C=C/C(=O)N2CCC3(CCCCC3[C@@H]2C4=C(C=C(C=C4)OC)OC)O

DOS

IR

Vibrations