Geometry & MOs

Info

ID:	442265
PubChem CID:	135250895
Reduced:	N3S3O7H49C51 (1)
Stoich.:	A3B3C7D49E51 (1)
Weight, g/mol:	154.110613
ΔH_f, kcal/mol:	-107.75
Dipole, Da:	4.58
IP(EA), eV:	-8.29(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(7aS)-3a-methyl-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-4-one

Drug info:

PubChemData

Smile

C1CSCCN1S(=O)(=O)C2=CC=CC(=C2)CNC3=CC(=C(C=C3)C(C4=C(C=C(C=C4)NCC5=CC=CC=C5)OCC6=CC=CC=C6)C7=CC=CC=C7S(=O)(=O)O)OCC8=CC=CC=C8

DOS

IR

Vibrations