Geometry & MOs

Info

ID:	166348
PubChem CID:	74674469
Reduced:	NO7C26H32 (1)
Stoich.:	AB7C26D32 (1)
Weight, g/mol:	389.097383
ΔH_f, kcal/mol:	-202.38
Dipole, Da:	16.6
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.126621
Charge, e:	1

Chem-info

IUPAC name:

4-oxo-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-5H-pyrido[1,2-a]pyrimidin-5-ium-3-carboxamide

Drug info:

PubChemData

Smile

CC(=O)C1=CC(=C(C=C1)OCC(C[NH+]2CCC(CC2)C(=O)C3=CC4=C(C=C3)OCCO4)O)OC

DOS

IR

Vibrations