Geometry & MOs

Info

ID:	77837
PubChem CID:	49661697
Reduced:	SO3N5H15C17 (1)
Stoich.:	AB3C5D15E17 (1)
Weight, g/mol:	398.132509
ΔH_f, kcal/mol:	-26.92
Dipole, Da:	4.19
IP(EA), eV:	-9.41(-1.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(2-methylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylethanone

Drug info:

PubChemData

Smile

CC1=NC=C2C(=N1)N=CN=C2SCC(=O)NC3=CC=CC=C3C(=O)OC

DOS

IR

Vibrations