Geometry & MOs

Info

ID:	308083
PubChem CID:	125316885
Reduced:	ClIN2H4C7 (1)
Stoich.:	ABC2D4E7 (1)
Weight, g/mol:	463.272259
ΔH_f, kcal/mol:	79.63
Dipole, Da:	4.57
IP(EA), eV:	-9.65(-1.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-1-[(1S,4aS,8aR)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one

Drug info:

PubChemData

Smile

C1C=NC2=C(C(=NC=C21)Cl)I

DOS

IR

Vibrations