Geometry & MOs

Info

ID:	139354
PubChem CID:	52514491
Reduced:	NO2F3C20H23 (1)
Stoich.:	AB2C3D20E23 (1)
Weight, g/mol:	366.156615
ΔH_f, kcal/mol:	-190.31
Dipole, Da:	7.75
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.971998
Charge, e:	1

Chem-info

IUPAC name:

N-methyl-4-[(E)-3-oxo-3-[2-(3-oxo-1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium-2-yl)ethylamino]prop-1-enyl]benzamide

Drug info:

PubChemData

Smile

C[C@H](CCC1=CC2=C(C=C1)OCCO2)[NH2+]CC3=CC=C(C=C3)C(F)(F)F

DOS

IR

Vibrations