Geometry & MOs

Info

ID:	63229
PubChem CID:	26750224
Reduced:	BrClNO4H15C17 (1)
Stoich.:	ABCD4E15F17 (1)
Weight, g/mol:	391.04192
ΔH_f, kcal/mol:	-111.2
Dipole, Da:	7.62
IP(EA), eV:	-8.98(-1.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)Cl)NC(=O)[C@H](C)OC(=O)/C=C/C2=CC=C(O2)Br

DOS

IR

Vibrations