Geometry & MOs

Info

ID:	174871
PubChem CID:	75825648
Reduced:	O2S2N5C18H20 (1)
Stoich.:	A2B2C5D18E20 (1)
Weight, g/mol:	419.045503
ΔH_f, kcal/mol:	62.85
Dipole, Da:	4.74
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.788199
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCCC1=C(SC(=N1)N2C=CC=C2)C(=NC3=NN=C(S3)C4CCCO4)[O-]

DOS

IR

Vibrations