Geometry & MOs

Info

ID:	335297
PubChem CID:	127254158
Reduced:	N2O5C26H34 (1)
Stoich.:	A2B5C26D34 (1)
Weight, g/mol:	519.273321
ΔH_f, kcal/mol:	-178.87
Dipole, Da:	2.36
IP(EA), eV:	-8.19(0.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[[2-[(1R)-4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoate

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)NC(=O)CN2CCC3(CCCCC3[C@@H]2C4=C(C=C(C=C4)OC)OC)O

DOS

IR

Vibrations