Geometry & MOs

Info

ID:	170114
PubChem CID:	75198104
Reduced:	BrO3N4H21C22 (1)
Stoich.:	AB3C4D21E22 (1)
Weight, g/mol:	288.098431
ΔH_f, kcal/mol:	14.74
Dipole, Da:	8.02
IP(EA), eV:	-8.97(-1.07)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

3-(1,3-dimethyl-2,4-dioxopyrimidin-1-ium-5-ylidene)-N-(furan-2-ylmethyl)prop-2-enamide

Drug info:

PubChemData

Smile

CC1=CC(=C(N1C2=CC=C(C=C2)Br)C)C=C(C#N)C(=O)OCC3=NC(=NO3)C(C)C

DOS

IR

Vibrations