Geometry & MOs

Info

ID:	79633
PubChem CID:	49829794
Reduced:	SN3O4C21H23 (1)
Stoich.:	AB3C4D21E23 (1)
Weight, g/mol:	404.158351
ΔH_f, kcal/mol:	-102.58
Dipole, Da:	4.51
IP(EA), eV:	-9.26(-1.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enoate

Drug info:

PubChemData

Smile

CCN(CC)C(=O)CN1C(=CC(=O)OCC)SC(=CC2=CC(=CC=C2)C#N)C1=O

DOS

IR

Vibrations