Geometry & MOs

Info

ID:	85561
PubChem CID:	49876889
Reduced:	FNOSCl3H16C22 (1)
Stoich.:	ABCDE3F16G22 (1)
Weight, g/mol:	484.090481
ΔH_f, kcal/mol:	-35.99
Dipole, Da:	3.34
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.274344
Charge, e:	-1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1CCC2=C(C1)SC3=C2C(=CC(=N3)C4=CC(=C(C=C4Cl)Cl)F)C5=CC=CO5.[Cl-]

DOS

IR

Vibrations