Geometry & MOs

Info

ID:	307462
PubChem CID:	125307031
Reduced:	ON2C12H12 (2)
Stoich.:	AB2C12D12 (2)
Weight, g/mol:	435.240959
ΔH_f, kcal/mol:	31.4
Dipole, Da:	4.01
IP(EA), eV:	-9.04(-1.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-1-[(1S,4aR,8aR)-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

COC1=CC=C(C=C1)/C=N\NC2=NC(=O)[C@H]3C(=N2)C4=CC=CC=C4CC35CCCC5

DOS

IR

Vibrations