Geometry & MOs

Info

ID:	186043
PubChem CID:	77383392
Reduced:	O3N8C27H28 (1)
Stoich.:	A3B8C27D28 (1)
Weight, g/mol:	554.275387
ΔH_f, kcal/mol:	94.12
Dipole, Da:	8.21
IP(EA), eV:	-8.55(-1.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-butyl-4-oxo-3-[[4-[2-(tetrazolidin-5-yl)phenyl]phenyl]methyl]-5,6,7,7a-tetrahydro-3aH-imidazo[4,5-d]pyridazin-7-yl] benzoate

Drug info:

PubChemData

Smile

COCOC1=C2C(C(=O)N=N1)N(C(=N2)C3CCCCC3)CC4=CC=C(C=C4)C5=CC=CC=C5C6=NNN=N6

DOS

IR

Vibrations