Geometry & MOs

Info

ID:	63217
PubChem CID:	26750165
Reduced:	BrN2O7H15C17 (1)
Stoich.:	AB2C7D15E17 (1)
Weight, g/mol:	391.04192
ΔH_f, kcal/mol:	-138.85
Dipole, Da:	3.44
IP(EA), eV:	-9.01(-1.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate

Drug info:

PubChemData

Smile

C[C@H](C(=O)NC1=C(C=C(C=C1)OC)[N+](=O)[O-])OC(=O)/C=C/C2=CC=C(O2)Br

DOS

IR

Vibrations