Geometry & MOs

Info

ID:	335274
PubChem CID:	127254135
Reduced:	N2O4C23H34 (1)
Stoich.:	A2B4C23D34 (1)
Weight, g/mol:	330.194343
ΔH_f, kcal/mol:	-176.75
Dipole, Da:	2.73
IP(EA), eV:	-8.78(-0.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCCCNC(=O)CN1CCC2(CCCCC2[C@@H]1C3=CC4=C(C=C3)OCO4)O

DOS

IR

Vibrations