Geometry & MOs

Info

ID:	421274
PubChem CID:	135115679
Reduced:	FO2N3C13H14 (1)
Stoich.:	AB2C3D13E14 (1)
Weight, g/mol:	417.183461
ΔH_f, kcal/mol:	-58.83
Dipole, Da:	5.32
IP(EA), eV:	-8.83(-0.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,2S,4R)-2-(3-methylbut-2-enyl)-7-methylsulfonyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide

Drug info:

PubChemData

Smile

COC1=CC=CC=C1CNC2=NC=C(C(=N2)OC)F

DOS

IR

Vibrations