Geometry & MOs

Info

ID:	77781
PubChem CID:	49661420
Reduced:	ClFO2N4H12C19 (1)
Stoich.:	ABC2D4E12F19 (1)
Weight, g/mol:	398.09906
ΔH_f, kcal/mol:	38.71
Dipole, Da:	8.36
IP(EA), eV:	-9.4(-1.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(3-methylphenyl)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyridazin-4-one

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)N2C=CC(=O)C(=N2)C3=NC(=NO3)C4=CC(=C(C=C4)Cl)F

DOS

IR

Vibrations