Geometry & MOs

Info

ID:	85560
PubChem CID:	49876887
Reduced:	ClS2O3N4H14C16 (1)
Stoich.:	AB2C3D4E14F16 (1)
Weight, g/mol:	466.000222
ΔH_f, kcal/mol:	-29.2
Dipole, Da:	6.35
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.093045
Charge, e:	-1

Chem-info

IUPAC name:

2-(2,4-dichloro-5-fluorophenyl)-4-(furan-2-yl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;chloride

Drug info:

PubChemData

Smile

C1COC2=C(O1)C=CC(=C2)N=C(N)SCC3=NC(=O)C4=C(N3)C=CS4.[Cl-]

DOS

IR

Vibrations