Geometry & MOs

Info

ID:	333944
PubChem CID:	127252496
Reduced:	N3C14H21 (1)
Stoich.:	A3B14C21 (1)
Weight, g/mol:	322.179361
ΔH_f, kcal/mol:	19.44
Dipole, Da:	3.06
IP(EA), eV:	-8.48(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(3aR,4R,7aS)-4-(pyrimidin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyridin-2-ylmethanone

Drug info:

PubChemData

Smile

CN1C[C@H]2CCC[C@@H]([C@H]2C1)CC3=NC=CC=N3

DOS

IR

Vibrations