Geometry & MOs

Info

ID:	221798
PubChem CID:	85286154
Reduced:	N2O4C31H39 (1)
Stoich.:	A2B4C31D39 (1)
Weight, g/mol:	624.177766
ΔH_f, kcal/mol:	-121.7
Dipole, Da:	3.12
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.868170
Charge, e:	0

Chem-info

IUPAC name:

[3,4,5-triacetyloxy-6-[4-benzylidene-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate

Drug info:

PubChemData

Smile

CCC1(COC(O1)(C)C)CC2CC(=C3C4(C2N(CC4)C(C)[C]5[CH][CH][CH][CH]5)C6=CC=CC=C6N3)C(=O)OC

DOS

IR

Vibrations