Geometry & MOs

Info

ID:	142331
PubChem CID:	53017894
Reduced:	ClO3N6H17C22 (1)
Stoich.:	AB3C6D17E22 (1)
Weight, g/mol:	492.05455
ΔH_f, kcal/mol:	79.32
Dipole, Da:	4.42
IP(EA), eV:	-9.1(-1.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(2,3-dihydro-1H-inden-5-yl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

Drug info:

PubChemData

Smile

C1CC2=C(C1)C=C(C=C2)N3C(=O)C4C(C3=O)N(N=N4)CC5=NC(=NO5)C6=CC(=CC=C6)Cl

DOS

IR

Vibrations