Geometry & MOs

Info

ID:	166419
PubChem CID:	74687259
Reduced:	NOC6H14 (1)
Stoich.:	ABC6D14 (1)
Weight, g/mol:	362.114081
ΔH_f, kcal/mol:	-32.15
Dipole, Da:	3.62
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753983
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CC(CC[NH2+]C1)O

DOS

IR

Vibrations