Geometry & MOs

Info

ID:	138169
PubChem CID:	52323095
Reduced:	ClSO4N5H14C17 (1)
Stoich.:	ABC4D5E14F17 (1)
Weight, g/mol:	407.046846
ΔH_f, kcal/mol:	1.48
Dipole, Da:	13.64
IP(EA), eV:	-9.62(-1.92)
Spin(S_z, S²):	None, None
Charge, e:	-1

Chem-info

IUPAC name:

[(3S,4R)-4-(4-chlorophenyl)-3-cyano-2-(2-ethoxy-2-oxoethyl)sulfanyl-6-oxo-3,4-dihydropyridin-5-ylidene]-methoxymethanolate

Drug info:

PubChemData

Smile

CC1([C@@H](C(=NC(=O)[C@@H]1C#N)SCC(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])Cl)C#N)C

DOS

IR

Vibrations