Geometry & MOs

Info

ID:	166420
PubChem CID:	74687382
Reduced:	N3O4H16C20 (1)
Stoich.:	A3B4C16D20 (1)
Weight, g/mol:	361.130065
ΔH_f, kcal/mol:	-16.6
Dipole, Da:	6.18
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.060734
Charge, e:	1

Chem-info

IUPAC name:

2-cyano-N-methyl-3-[2-(2-methylphenoxy)-4-oxo-5H-pyrido[1,2-a]pyrimidin-5-ium-3-yl]prop-2-enamide

Drug info:

PubChemData

Smile

CC1=CC=CC=C1OC2=C(C(=O)[NH+]3C=CC=CC3=N2)C=C(C#N)C(=O)OC

DOS

IR

Vibrations