Geometry & MOs

Info

ID:	299967
PubChem CID:	118043606
Reduced:	ClO2S2F3N3C18H22 (1)
Stoich.:	AB2C2D3E3F18G22 (1)
Weight, g/mol:	472.037936
ΔH_f, kcal/mol:	-176.9
Dipole, Da:	7.76
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.293627
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCN(C1=C(N=C(S1)C2=CC(=C[N+](=C2)O)F)Cl)C(=O)CCSCCCC(C)(F)F

DOS

IR

Vibrations