Geometry & MOs

Info

ID:	189881
PubChem CID:	77919250
Reduced:	OS2N3C19H25 (1)
Stoich.:	AB2C3D19E25 (1)
Weight, g/mol:	316.128388
ΔH_f, kcal/mol:	-2.45
Dipole, Da:	4.79
IP(EA), eV:	-8.86(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-(6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

Drug info:

PubChemData

Smile

CC1=C(SC=N1)CN2CCC3C(C2)CCC(=O)N3CCC4=CC=CS4

DOS

IR

Vibrations