Geometry & MOs

Info

ID:	166885
PubChem CID:	74749867
Reduced:	ClSF3N3O3C17H24 (1)
Stoich.:	ABC3D3E3F17G24 (1)
Weight, g/mol:	443.115107
ΔH_f, kcal/mol:	-267.15
Dipole, Da:	2.97
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755280
Charge, e:	0

Chem-info

IUPAC name:

[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate

Drug info:

PubChemData

Smile

CC(C)NC(=O)C(C)[NH+]1CCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)Cl)C(F)(F)F

DOS

IR

Vibrations