Geometry & MOs

Info

ID:	85558
PubChem CID:	49876802
Reduced:	Cl2N2O2H13C17 (1)
Stoich.:	A2B2C2D13E17 (1)
Weight, g/mol:	446.170924
ΔH_f, kcal/mol:	16.63
Dipole, Da:	5.66
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.012627
Charge, e:	-1

Chem-info

IUPAC name:

2-(4-tert-butylphenyl)-4-(3-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;chloride

Drug info:

PubChemData

Smile

C1=CC2=C(C(=C1)OCC(=O)NC3=CC(=CC=C3)Cl)N=CC=C2.[Cl-]

DOS

IR

Vibrations