Geometry & MOs

Info

ID:	192209
PubChem CID:	78244511
Reduced:	FCl2N2O3H25C33 (1)
Stoich.:	AB2C2D3E25F33 (1)
Weight, g/mol:	451.015545
ΔH_f, kcal/mol:	-60.25
Dipole, Da:	3.66
IP(EA), eV:	-8.8(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	-1

Chem-info

IUPAC name:

3-[5-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C2C3C(=O)CC(C=C3NC4=CC=CC=C4N2C(=O)C5=CC(=C(C=C5)Cl)Cl)C6=CC(=CC=C6)F

DOS

IR

Vibrations