Geometry & MOs

Info

ID:	333947
PubChem CID:	127252499
Reduced:	N5C17H23 (1)
Stoich.:	A5B17C23 (1)
Weight, g/mol:	300.220164
ΔH_f, kcal/mol:	57.57
Dipole, Da:	4.61
IP(EA), eV:	-9.04(-0.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aR,4R,7aS)-2-(oxan-4-yl)-4-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole

Drug info:

PubChemData

Smile

CN1C=CN=C1CN2C[C@H]3CC[C@@H]([C@H]3C2)CC4=NC=CN=C4

DOS

IR

Vibrations