Geometry & MOs

Info

ID:	182914
PubChem CID:	76954216
Reduced:	BrNO3C16H18 (1)
Stoich.:	ABC3D16E18 (1)
Weight, g/mol:	296.094312
ΔH_f, kcal/mol:	-102.65
Dipole, Da:	3.65
IP(EA), eV:	-9.51(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5,6-dimethyl-3-[(4-methyl-6-oxo-1,3-diazinan-2-yl)sulfanyl]pyridazine-4-carboxylic acid

Drug info:

PubChemData

Smile

C1CC(CN(C1)C(=O)C=CC2=CC=C(C=C2)Br)CC(=O)O

DOS

IR

Vibrations