Geometry & MOs

Info

ID:	299966
PubChem CID:	118043597
Reduced:	ClOSN3H9C11 (1)
Stoich.:	ABCD3E9F11 (1)
Weight, g/mol:	468.079407
ΔH_f, kcal/mol:	100.87
Dipole, Da:	7.13
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.532412
Charge, e:	1

Chem-info

IUPAC name:

N-[4-chloro-2-(5-fluoro-1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-3-(4,4-difluoropentylsulfanyl)-N-ethylpropanamide

Drug info:

PubChemData

Smile

C#CCNC1=C(N=C(S1)C2=C[N+](=CC=C2)O)Cl

DOS

IR

Vibrations