Geometry & MOs

Info

ID:	192416
PubChem CID:	78267338
Reduced:	FO3H12C19 (1)
Stoich.:	AB3C12D19 (1)
Weight, g/mol:	512.160176
ΔH_f, kcal/mol:	-50.07
Dipole, Da:	2.18
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.183813
Charge, e:	1

Chem-info

IUPAC name:

3-[2-(4-benzylpiperazin-4-ium-1-yl)-5-chloropyrimidin-4-yl]-2-(6-methylidene-4-oxoquinazolin-2-yl)-3-oxopropanenitrile

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C(=CC2=CC=C(O2)C3=CC=C(C=C3)F)C(=O)[O-]

DOS

IR

Vibrations