Geometry & MOs

Info

ID:	181250
PubChem CID:	76722588
Reduced:	NSYO2C27H32 (1)
Stoich.:	ABCD2E27F32 (1)
Weight, g/mol:	525.265237
ΔH_f, kcal/mol:	187.44
Dipole, Da:	20.44
IP(EA), eV:	-6.05(-3.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-(3-fluoropyridin-4-yl)-3-methyl-2-[3-[4-(4-phenylpiperazin-1-yl)phenyl]piperazin-1-yl]pyrimidin-4-one

Drug info:

PubChemData

Smile

CCCCCC(C1=CC=C(C=C1)N(CCCCC2=CC=[C-]S2)C(=O)C3=CC=CC=C3)O.[Y]

DOS

IR

Vibrations