Geometry & MOs

Info

ID:	166456
PubChem CID:	74691109
Reduced:	BrN3O6H11C14 (1)
Stoich.:	AB3C6D11E14 (1)
Weight, g/mol:	308.139902
ΔH_f, kcal/mol:	-8.41
Dipole, Da:	30.56
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.849648
Charge, e:	1

Chem-info

IUPAC name:

N-(3,4-dimethylphenyl)-8-methyl-4-oxo-5H-pyrido[1,2-a]pyrimidin-5-ium-3-carboxamide

Drug info:

PubChemData

Smile

COC1=C(C=C(C(=C1)C=CC2=NC(=O)N=C(C2[N+](=O)[O-])[O-])Br)OC

DOS

IR

Vibrations