Geometry & MOs

Info

ID:	68113
PubChem CID:	46507772
Reduced:	SN5O6H17C21 (1)
Stoich.:	AB5C6D17E21 (1)
Weight, g/mol:	473.136905
ΔH_f, kcal/mol:	-96.42
Dipole, Da:	4.9
IP(EA), eV:	-9.49(-1.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[[2-(6-cyclohexylsulfonyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetyl]amino]benzoate

Drug info:

PubChemData

Smile

COC(=O)C1=CC=C(C=C1)NC(=O)CN2C(=O)N3C(=N2)C=CC(=N3)S(=O)(=O)C4=CC=CC=C4

DOS

IR

Vibrations