Geometry & MOs

Info

ID:	299969
PubChem CID:	118043609
Reduced:	FS2N3O4C14H17 (1)
Stoich.:	AB2C3D4E14F17 (1)
Weight, g/mol:	486.053586
ΔH_f, kcal/mol:	-135.99
Dipole, Da:	4.71
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.187035
Charge, e:	1

Chem-info

IUPAC name:

N-[4-chloro-2-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-ethyl-3-(4,4,4-trifluorobutylsulfonyl)propanamide

Drug info:

PubChemData

Smile

CC1=C(SC(=N1)C2=CC(=C[N+](=C2)O)F)N(C)C(=O)CCS(=O)(=O)C

DOS

IR

Vibrations