Geometry & MOs

Info

ID:	144424
PubChem CID:	53366387
Reduced:	SN4O4C19H20 (1)
Stoich.:	AB4C4D19E20 (1)
Weight, g/mol:	413.132174
ΔH_f, kcal/mol:	-73.27
Dipole, Da:	3.85
IP(EA), eV:	-8.76(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-amino-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1OC)CNC(=O)CSC2=NC3=CC=CC=C3C(=O)N2N

DOS

IR

Vibrations