Geometry & MOs

Info

ID:	142606
PubChem CID:	53065722
Reduced:	FO2N4H13C17 (1)
Stoich.:	AB2C4D13E17 (1)
Weight, g/mol:	447.201888
ΔH_f, kcal/mol:	-10.8
Dipole, Da:	3.3
IP(EA), eV:	-8.76(-1.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(4-methylphenyl)-6-oxo-1-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyridazine-3-carboxamide

Drug info:

PubChemData

Smile

CCN1C2=C(C=C(C=C2)C3=NOC(=N3)C4=CC=CC=C4F)NC1=O

DOS

IR

Vibrations