Geometry & MOs

Info

ID:	145089
PubChem CID:	53458990
Reduced:	N2O5H15C23 (1)
Stoich.:	A2B5C15D23 (1)
Weight, g/mol:	488.97559
ΔH_f, kcal/mol:	48.05
Dipole, Da:	3.16
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.788310
Charge, e:	-1

Chem-info

IUPAC name:

2-[4-[[1-(4-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)C(=O)[O-])COC2=CC=C(C=C2)C=C(C#N)C3=CC(=CC=C3)[N+](=O)[O-]

DOS

IR

Vibrations