Geometry & MOs

Info

ID:	309888
PubChem CID:	126564964
Reduced:	ON9H17C22 (1)
Stoich.:	AB9C17D22 (1)
Weight, g/mol:	381.06394
ΔH_f, kcal/mol:	200.74
Dipole, Da:	10.89
IP(EA), eV:	-8.55(-2.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4,5-dimethyl-6,8-dioxo-7-(1-thiophen-2-ylpropyl)-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]propanenitrile

Drug info:

PubChemData

Smile

CN1C=C(C(=N1)CO)C2=NC\3=C(C=C2)NN/C3=C/4\N=C5C=CN=C(C5=N4)C6=CN=CC=C6

DOS

IR

Vibrations