Geometry & MOs

Info

ID:	175782
PubChem CID:	75946325
Reduced:	SO3N6C22H33 (1)
Stoich.:	AB3C6D22E33 (1)
Weight, g/mol:	460.22566
ΔH_f, kcal/mol:	-59.89
Dipole, Da:	10.07
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755250
Charge, e:	0

Chem-info

IUPAC name:

2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-(1,1-dioxo-4-piperidin-1-ylthiolan-3-yl)acetamide

Drug info:

PubChemData

Smile

CC1=CC(=NC(=N1)N2C(=C(C(=N2)C)CC(=O)NC3CS(=O)(=O)CC3[NH+]4CCCCC4)C)C

DOS

IR

Vibrations