Geometry & MOs

Info

ID:	226613
PubChem CID:	87544414
Reduced:	ClN4O5H11C15 (1)
Stoich.:	AB4C5D11E15 (1)
Weight, g/mol:	684.411152
ΔH_f, kcal/mol:	-8.38
Dipole, Da:	13.43
IP(EA), eV:	-8.91(-2.46)
Spin(S_z, S²):	None, None
Charge, e:	2

Chem-info

IUPAC name:

bis[1-[4-(4-phenyltriazol-2-yl)butyl]azepan-1-ium-1-yl] oxalate

Drug info:

PubChemData

Smile

CC1=CC(=NC(=C1C2=N/C(=C/3\C=C(C(=O)C(=C3)O)[N+](=O)[O-])/ON2)Cl)C

DOS

IR

Vibrations