Geometry & MOs

Info

ID:	168221
PubChem CID:	74937948
Reduced:	ON5H14C18 (1)
Stoich.:	AB5C14D18 (1)
Weight, g/mol:	456.151251
ΔH_f, kcal/mol:	155.9
Dipole, Da:	2.11
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.319416
Charge, e:	-1

Chem-info

IUPAC name:

5-[[1-(3-chloropropyl)-2,3-dihydroindol-5-yl]methylidene]-1-[2-(cyclohexen-1-yl)ethyl]-6-oxo-2-sulfanylidenepyrimidin-4-olate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C=CC=NNC2=NC(=C(N=N2)C3=CC=CC=C3)[O-]

DOS

IR

Vibrations