Geometry & MOs

Info

ID:	424072
PubChem CID:	135121192
Reduced:	ClO3F4N5H10C19 (1)
Stoich.:	AB3C4D5E10F19 (1)
Weight, g/mol:	417.044023
ΔH_f, kcal/mol:	-149.31
Dipole, Da:	4.79
IP(EA), eV:	-9.81(-2.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-chloro-5-[1-[[6-(difluoromethylidene)-3-oxopyridazin-4-yl]methyl]-4-methyl-6-oxopyrimidin-5-yl]oxybenzonitrile

Drug info:

PubChemData

Smile

CC(C1=C(C(=O)N(C=N1)CC2=CC(=C(F)F)N=NC2=O)OC3=CC(=CC(=C3)C#N)Cl)(F)F

DOS

IR

Vibrations