Geometry & MOs

Info

ID:	304797
PubChem CID:	124766183
Reduced:	BrNO5C19H20 (1)
Stoich.:	ABC5D19E20 (1)
Weight, g/mol:	421.05249
ΔH_f, kcal/mol:	-189.38
Dipole, Da:	5.31
IP(EA), eV:	-9.36(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl] (1R,3S,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1C)Br)NC(=O)COC(=O)[C@@H]2[C@@H]3C[C@@H]4[C@H]2C(=O)O[C@@H]4C3

DOS

IR

Vibrations