Geometry & MOs

Info

ID:	89843
PubChem CID:	49964983
Reduced:	SO3N4H18C21 (1)
Stoich.:	AB3C4D18E21 (1)
Weight, g/mol:	525.163496
ΔH_f, kcal/mol:	7.28
Dipole, Da:	1.71
IP(EA), eV:	-8.17(-1.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3E,5E)-1-acetyl-3,5-bis[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methylidene]piperidin-4-one

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)NC(=O)CSC2=C(C=CC(=N2)C3=CC=NC=C3)C#N)OC

DOS

IR

Vibrations