Geometry & MOs

Info

ID:	141170
PubChem CID:	52829750
Reduced:	BrClN2O3C20H23 (1)
Stoich.:	ABC2D3E20F23 (1)
Weight, g/mol:	436.063986
ΔH_f, kcal/mol:	-80.99
Dipole, Da:	6.02
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.763413
Charge, e:	0

Chem-info

IUPAC name:

1-[(6,8-dichloroimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-4-methyl-5a,6,7,8,9,9a-hexahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one

Drug info:

PubChemData

Smile

C[C@H](C[NH+](CC1=CC=CC=C1)CC(=O)NC2=C(C=C(C=C2)Br)Cl)C(=O)OC

DOS

IR

Vibrations