Geometry & MOs

Info

ID:	85501
PubChem CID:	49876116
Reduced:	BrNCl2H13C21 (1)
Stoich.:	ABC2D13E21 (1)
Weight, g/mol:	420.082503
ΔH_f, kcal/mol:	114.22
Dipole, Da:	4.41
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.211807
Charge, e:	-1

Chem-info

IUPAC name:

2-(1,3-benzodioxol-5-yl)-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;chloride

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC(=NC3=C2C=C(C=C3)Cl)C4=CC=C(C=C4)Br.[Cl-]

DOS

IR

Vibrations