Geometry & MOs

Info

ID:	333949
PubChem CID:	127252501
Reduced:	ON3C19H29 (1)
Stoich.:	AB3C19D29 (1)
Weight, g/mol:	302.199428
ΔH_f, kcal/mol:	-43.0
Dipole, Da:	0.92
IP(EA), eV:	-8.71(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CCC(CC1)(CN2C[C@H]3CC[C@@H]([C@H]3C2)CC4=NC=CN=C4)O

DOS

IR

Vibrations