Geometry & MOs

Info

ID:	134608
PubChem CID:	51725132
Reduced:	N3O4C16H20 (1)
Stoich.:	A3B4C16D20 (1)
Weight, g/mol:	406.135114
ΔH_f, kcal/mol:	-84.42
Dipole, Da:	3.47
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.790921
Charge, e:	0

Chem-info

IUPAC name:

(3aS,7aS)-2-[2-oxo-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

Drug info:

PubChemData

Smile

C1C[NH+](CCC12OCCO2)CN3C(=O)OC(=N3)C4=CC=CC=C4

DOS

IR

Vibrations