Geometry & MOs

Info

ID:	123488
PubChem CID:	50850075
Reduced:	BrCl2N2O2H11C16 (1)
Stoich.:	AB2C2D2E11F16 (1)
Weight, g/mol:	170.026232
ΔH_f, kcal/mol:	-15.49
Dipole, Da:	4.17
IP(EA), eV:	-9.51(-1.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7,8-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepin-6-one

Drug info:

PubChemData

Smile

CN(C)C(=O)C1=CC2=C(C=C1)OC(=N2)C3=C(C(=CC(=C3)Cl)Cl)Br

DOS

IR

Vibrations