Geometry & MOs

Info

ID:	231300
PubChem CID:	87573420
Reduced:	NP2C7O7H13 (1)
Stoich.:	AB2C7D7E13 (1)
Weight, g/mol:	396.091508
ΔH_f, kcal/mol:	-393.44
Dipole, Da:	6.23
IP(EA), eV:	-9.02(0.41)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-[1-(6-chloropyridin-3-yl)ethyl]-3-(4-fluorophenyl)-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one

Drug info:

PubChemData

Smile

C1=CNC=C1CCC(O)(P(=O)(O)O)P(=O)(O)O

DOS

IR

Vibrations