Geometry & MOs

Info

ID:	194358
PubChem CID:	78523226
Reduced:	ClN2O4H17C19 (1)
Stoich.:	AB2C4D17E19 (1)
Weight, g/mol:	383.188329
ΔH_f, kcal/mol:	-99.41
Dipole, Da:	2.96
IP(EA), eV:	-9.6(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-(4-fluorophenyl)-6-(3-phenylpropyl)-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione

Drug info:

PubChemData

Smile

CC(=O)NNC(=O)COC(=O)C(=CC1=CC=CC=C1)C2=CC=C(C=C2)Cl

DOS

IR

Vibrations