Geometry & MOs

Info

ID:	267404
PubChem CID:	103582116
Reduced:	BrNSC12H16 (1)
Stoich.:	ABCD12E16 (1)
Weight, g/mol:	328.03419
ΔH_f, kcal/mol:	-3.4
Dipole, Da:	1.89
IP(EA), eV:	-8.49(0.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4aS,7aS)-6-[(4-bromo-3-chlorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1Br)C)NC2CCSC2

DOS

IR

Vibrations