Geometry & MOs

Info

ID:	174867
PubChem CID:	75825175
Reduced:	FO2N6C17H18 (1)
Stoich.:	AB2C6D17E18 (1)
Weight, g/mol:	373.142442
ΔH_f, kcal/mol:	3.53
Dipole, Da:	7.97
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.975138
Charge, e:	1

Chem-info

IUPAC name:

7-(4-fluoroanilino)-2-(2-morpholin-4-yl-2-oxoethyl)-4H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium-3-one

Drug info:

PubChemData

Smile

C1CCN(C1)C(=O)CN2C(=O)[NH+]3C=CC(=NC3=N2)NC4=CC=C(C=C4)F

DOS

IR

Vibrations