Geometry & MOs

Info

ID:	398658
PubChem CID:	135034609
Reduced:	BrN3O4H16C19 (1)
Stoich.:	AB3C4D16E19 (1)
Weight, g/mol:	415.01677
ΔH_f, kcal/mol:	-79.77
Dipole, Da:	6.24
IP(EA), eV:	-8.65(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[3-acetyloxy-2-[1-(2-bromophenyl)triazol-4-yl]phenyl] acetate

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=C1)OC(=O)C)C2=CN(N=N2)C3=CC=CC=C3Br)OC(=O)C

DOS

IR

Vibrations