Geometry & MOs

Info

ID:	165739
PubChem CID:	74589490
Reduced:	ClN2O7H19C20 (1)
Stoich.:	AB2C7D19E20 (1)
Weight, g/mol:	381.136294
ΔH_f, kcal/mol:	-162.39
Dipole, Da:	6.66
IP(EA), eV:	-9.08(-1.51)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

3-[4-[(3-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]-5H-pyrido[1,2-a]pyrimidin-5-ium-4-one

Drug info:

PubChemData

Smile

CC(C(=O)NC1=C(C=CC(=C1)[N+](=O)[O-])Cl)OC(=O)C=CC2=C(C=C(C=C2)OC)OC

DOS

IR

Vibrations