Geometry & MOs

Info

ID:	394855
PubChem CID:	135023981
Reduced:	N2O4C15H19 (1)
Stoich.:	A2B4C15D19 (1)
Weight, g/mol:	291.134482
ΔH_f, kcal/mol:	-132.77
Dipole, Da:	4.51
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.036144
Charge, e:	1

Chem-info

IUPAC name:

ethyl (E)-3-(4-ethoxy-4-hydroxy-5H-pyrido[1,2-a]pyrimidin-5-ium-3-yl)prop-2-enoate

Drug info:

PubChemData

Smile

CCOC(=O)/C=C/C(=C/NC1=CC=CC=[NH+]1)/C(=O)OCC

DOS

IR

Vibrations