Geometry & MOs

Info

ID:	360960
PubChem CID:	127301791
Reduced:	S2N3O4C14H17 (1)
Stoich.:	A2B3C4D14E17 (1)
Weight, g/mol:	352.10054
ΔH_f, kcal/mol:	-80.86
Dipole, Da:	6.78
IP(EA), eV:	-9.31(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1,1-dioxo-1,4-thiazepan-4-yl)-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone

Drug info:

PubChemData

Smile

C1CN(CCS(=O)(=O)C1)C(=O)CCC2=NC(=NO2)C3=CC=CS3

DOS

IR

Vibrations