Geometry & MOs

Info

ID:	165357
PubChem CID:	74537266
Reduced:	OF3N5H13C21 (1)
Stoich.:	AB3C5D13E21 (1)
Weight, g/mol:	434.025869
ΔH_f, kcal/mol:	-36.34
Dipole, Da:	8.72
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.705936
Charge, e:	0

Chem-info

IUPAC name:

5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-3-(4-chloro-2-methylphenyl)-2-sulfanylideneimidazolidin-4-one

Drug info:

PubChemData

Smile

CC1=C(C2=NC3=CC=CC=C3N2C(=C1C=NNC4=CC=CC(=C4)C(F)(F)F)[O-])C#N

DOS

IR

Vibrations