Geometry & MOs

Info

ID:	176624
PubChem CID:	76075410
Reduced:	O5C37H52 (1)
Stoich.:	A5B37C52 (1)
Weight, g/mol:	438.098249
ΔH_f, kcal/mol:	-220.88
Dipole, Da:	3.78
IP(EA), eV:	-8.19(-0.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-[(1-benzyl-2,5-dihydroxypyrrol-3-yl)-hydroperoxymethyl]-3-oxobut-1-enyl]-2-chlorobenzonitrile

Drug info:

PubChemData

Smile

CC12CCC3C4C1CCC2OCCOC4CC5=CC(=C(C=C35)OCCCCCCCCCCO)OCC6=CC=CC=C6

DOS

IR

Vibrations