Geometry & MOs

Info

ID:	164827
PubChem CID:	74458249
Reduced:	BrOSN3C17H21 (1)
Stoich.:	ABCD3E17F21 (1)
Weight, g/mol:	347.159338
ΔH_f, kcal/mol:	10.49
Dipole, Da:	11.96
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756226
Charge, e:	1

Chem-info

IUPAC name:

N-[1-(4-fluorophenyl)ethyl]-2-(4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl)propanamide

Drug info:

PubChemData

Smile

CC1CCC[NH+](C1)CC2=CSC(=N2)NC(=O)C3=CC(=CC=C3)Br

DOS

IR

Vibrations