Geometry & MOs

Info

ID:	138168
PubChem CID:	52322397
Reduced:	N4O4C12H19 (1)
Stoich.:	A4B4C12D19 (1)
Weight, g/mol:	419.045503
ΔH_f, kcal/mol:	-126.34
Dipole, Da:	5.03
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.764665
Charge, e:	0

Chem-info

IUPAC name:

N-(2-chloro-4-nitrophenyl)-2-[[(3R,5S)-3,5-dicyano-4,4-dimethyl-6-oxo-3,5-dihydropyridin-2-yl]sulfanyl]acetamide

Drug info:

PubChemData

Smile

COC1=C(C=CC=N1)NC(=O)C(=O)NCC[NH2+]CCO

DOS

IR

Vibrations