Geometry & MOs

Info

ID:	193057
PubChem CID:	78337593
Reduced:	BrN3O4C21H22 (1)
Stoich.:	AB3C4D21E22 (1)
Weight, g/mol:	406.031626
ΔH_f, kcal/mol:	-60.38
Dipole, Da:	3.58
IP(EA), eV:	-8.47(-1.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[2-[5-(3-chloro-4-nitrophenyl)furan-2-yl]ethenyl]-5-nitro-1,3-diazinane-2,4-dione

Drug info:

PubChemData

Smile

CCC(C)OC1=C(C=C(C=C1Br)C=NN2C(=O)C3C=CC=CC3=NC2=O)OCC

DOS

IR

Vibrations