Geometry & MOs

Info

ID:	236452
PubChem CID:	92713061
Reduced:	BrN4O4H13C16 (1)
Stoich.:	AB4C4D13E16 (1)
Weight, g/mol:	427.16444
ΔH_f, kcal/mol:	-56.12
Dipole, Da:	2.98
IP(EA), eV:	-9.22(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(2R)-2-(benzotriazol-1-ylmethyl)-5-(4-phenylmethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone

Drug info:

PubChemData

Smile

CC(=O)N1[C@@H](OC(=N1)C2=C(C=CC(=C2)Br)OC(=O)C)C3=NC=CN=C3

DOS

IR

Vibrations