Geometry & MOs

Info

ID:	430273
PubChem CID:	135170337
Reduced:	S2O3N7C17H17 (1)
Stoich.:	A2B3C7D17E17 (1)
Weight, g/mol:	252.101111
ΔH_f, kcal/mol:	112.16
Dipole, Da:	6.44
IP(EA), eV:	-9.55(-2.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1R,2R,6R)-5-ethynyl-8-azatricyclo[4.4.0.02,5]dec-9-yn-8-yl]-(2H-triazol-4-yl)methanone

Drug info:

PubChemData

Smile

C1CC2([C@H]1[C@@H]3[C@H]2CN(C3)C(=O)C4=NNN=C4)NS(=O)(=O)C5=CC6=NSN=C6C=C5

DOS

IR

Vibrations