Geometry & MOs

Info

ID:	424053
PubChem CID:	135121149
Reduced:	ClO3N5F6H8C18 (1)
Stoich.:	AB3C5D6E8F18 (1)
Weight, g/mol:	395.078517
ΔH_f, kcal/mol:	-279.32
Dipole, Da:	3.91
IP(EA), eV:	-10.29(-2.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-chloro-5-[4-cyclopropyl-6-oxo-1-[(6-oxo-3H-pyridazin-3-yl)methyl]pyrimidin-5-yl]oxybenzonitrile

Drug info:

PubChemData

Smile

C1=NC(=NC(=O)C1CN2C=NC(=C(C2=O)OC3=CC(=CC(=C3)C#N)Cl)C(F)(F)F)C(F)(F)F

DOS

IR

Vibrations