Geometry & MOs

Info

ID:	165452
PubChem CID:	74552158
Reduced:	O2N5C21H32 (1)
Stoich.:	A2B5C21D32 (1)
Weight, g/mol:	444.095751
ΔH_f, kcal/mol:	-60.86
Dipole, Da:	6.78
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755181
Charge, e:	-2

Chem-info

IUPAC name:

3-[5-[[1-(4-ethoxyphenyl)-4-oxido-2,6-dioxopyrimidin-5-ylidene]methyl]furan-2-yl]benzoate

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1)N=C(N2)C(C(C)C)NC(=O)CC3C(=O)NCC[NH+]3C(C)C

DOS

IR

Vibrations