Geometry & MOs

Info

ID:	236366
PubChem CID:	92712540
Reduced:	BrN3O6H12C17 (1)
Stoich.:	AB3C6D12E17 (1)
Weight, g/mol:	510.0175
ΔH_f, kcal/mol:	-62.21
Dipole, Da:	6.55
IP(EA), eV:	-9.31(-1.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[(2R)-3-acetyl-5-(5-bromopyridin-3-yl)-2H-1,3,4-oxadiazol-2-yl]phenyl] 4-nitrobenzoate

Drug info:

PubChemData

Smile

CC(=O)N1[C@@H](OC(=N1)C2=CC=C(C=C2)Br)C3=CC4=C(C=C3[N+](=O)[O-])OCO4

DOS

IR

Vibrations