Geometry & MOs

Info

ID:	132910
PubChem CID:	51444818
Reduced:	SO2F3N6C21H22 (1)
Stoich.:	AB2C3D6E21F22 (1)
Weight, g/mol:	294.124252
ΔH_f, kcal/mol:	-87.74
Dipole, Da:	7.75
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.870735
Charge, e:	1

Chem-info

IUPAC name:

N-(2,8-dimethyl-4-oxo-1H-pyrido[1,2-a]pyrimidin-5-ium-3-yl)benzamide

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)[C@@H]2C[C@H](N3C(=N2)C(=CN3)C4=NN=C(N4C[C@@H]5CCCO5)[S-])C(F)(F)F

DOS

IR

Vibrations