Geometry & MOs

Info

ID:	126076
PubChem CID:	50950524
Reduced:	ClO3N4C18H19 (1)
Stoich.:	AB3C4D18E19 (1)
Weight, g/mol:	311.138225
ΔH_f, kcal/mol:	-80.44
Dipole, Da:	7.06
IP(EA), eV:	-9.31(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,6R)-9-[2-(1,2,4-triazol-1-yl)benzoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

Drug info:

PubChemData

Smile

CCC(CC)N1C2=C(C=C(C=N2)C(=O)O)N(C1=O)CC3=NC(=CC=C3)Cl

DOS

IR

Vibrations