Geometry & MOs

Info

ID:	85565
PubChem CID:	49876917
Reduced:	FOSCl2N2H12C13 (1)
Stoich.:	ABCD2E2F12G13 (1)
Weight, g/mol:	437.109052
ΔH_f, kcal/mol:	40.43
Dipole, Da:	2.96
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.806660
Charge, e:	-1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC(=C(C(=C1)Cl)CSC(=NCC2=CC=CO2)N)F.[Cl-]

DOS

IR

Vibrations