Geometry & MOs

Info

ID:	195505
PubChem CID:	78695018
Reduced:	O2N3C25H28 (1)
Stoich.:	A2B3C25D28 (1)
Weight, g/mol:	351.080339
ΔH_f, kcal/mol:	-11.14
Dipole, Da:	4.26
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.778199
Charge, e:	-1

Chem-info

IUPAC name:

4-[[1-(2-ethylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzoate

Drug info:

PubChemData

Smile

CC(C1=CC=CC=C1)[NH2+]CC(=O)NC2=CC=CC=C2C(=O)NCCC3=CC=CC=C3

DOS

IR

Vibrations