Geometry & MOs

Info

ID:	333945
PubChem CID:	127252497
Reduced:	ON4C19H22 (1)
Stoich.:	AB4C19D22 (1)
Weight, g/mol:	336.195011
ΔH_f, kcal/mol:	17.8
Dipole, Da:	4.41
IP(EA), eV:	-9.11(-0.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1C[C@@H]2CN(C[C@@H]2[C@H](C1)CC3=NC=CC=N3)C(=O)C4=CC=CC=N4

DOS

IR

Vibrations