Geometry & MOs

Info

ID:	145061
PubChem CID:	53453428
Reduced:	FON3H17C22 (1)
Stoich.:	ABC3D17E22 (1)
Weight, g/mol:	383.070168
ΔH_f, kcal/mol:	71.18
Dipole, Da:	6.1
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.799963
Charge, e:	-1

Chem-info

IUPAC name:

3-[[2-methoxy-4-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoate

Drug info:

PubChemData

Smile

CC(=O)C1C(C(C2[NH+]1C=CC3=CC=CC=C23)(C#N)C#N)C4=CC=C(C=C4)F

DOS

IR

Vibrations