Geometry & MOs

Info

ID:	174810
PubChem CID:	75818806
Reduced:	SO3N4C20H29 (1)
Stoich.:	AB3C4D20E29 (1)
Weight, g/mol:	404.188212
ΔH_f, kcal/mol:	-66.84
Dipole, Da:	2.33
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.773506
Charge, e:	0

Chem-info

IUPAC name:

N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[ethyl-[(2-methylphenyl)methyl]amino]acetamide

Drug info:

PubChemData

Smile

CC[NH+](CC1=CC=CC=C1C)CC(=O)NC2=CC(=NN2C3CCS(=O)(=O)C3)C

DOS

IR

Vibrations