Geometry & MOs

Info

ID:	269310
PubChem CID:	103616958
Reduced:	O3N5C12H17 (1)
Stoich.:	A3B5C12D17 (1)
Weight, g/mol:	239.072848
ΔH_f, kcal/mol:	-92.37
Dipole, Da:	7.83
IP(EA), eV:	-9.62(-1.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(1,4-thiazepane-4-carbonyl)-1H-pyridazin-6-one

Drug info:

PubChemData

Smile

C1CC(CN(C1)C(=O)C2=NNC(=O)C=C2)CNC(=O)N

DOS

IR

Vibrations