Geometry & MOs

Info

ID:	166034
PubChem CID:	74628610
Reduced:	SN3O3H19C24 (1)
Stoich.:	AB3C3D19E24 (1)
Weight, g/mol:	441.202562
ΔH_f, kcal/mol:	-3.04
Dipole, Da:	6.75
IP(EA), eV:	-8.75(-1.32)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[4-[[3-acetamido-3-(4-methylphenyl)propanoyl]oxymethyl]-2-hydroxy-5,6,8,8a-tetrahydrochromen-7-ylidene]-acetylazanium

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C=CS(=O)(=O)NC2=CC=C(C=C2)C(=O)NC3=CC4=CC=CC=C4N=C3

DOS

IR

Vibrations