Geometry & MOs

Info

ID:	229924
PubChem CID:	87569524
Reduced:	NaSO4C12H12 (1)
Stoich.:	ABC4D12E12 (1)
Weight, g/mol:	514.236225
ΔH_f, kcal/mol:	-109.07
Dipole, Da:	7.11
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.750000
Charge, e:	0

Chem-info

IUPAC name:

(3R)-N-(6-cyano-2,4-dimethylpyridine-3-carbonyl)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butan-1-amine oxide

Drug info:

PubChemData

Smile

CCOC1=CC=C(C2=CC=CC=C21)S(=O)(=O)O.[Na]

DOS

IR

Vibrations