Geometry & MOs

Info

ID:	427821
PubChem CID:	135163638
Reduced:	O10C47H86 (1)
Stoich.:	A10B47C86 (1)
Weight, g/mol:	442.246772
ΔH_f, kcal/mol:	-555.21
Dipole, Da:	2.24
IP(EA), eV:	-9.55(0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-(6-methoxy-2,3-dimethyl-3H-inden-1-yl)acetyl]-4-(4-oxohexyl)piperazine-2-carboxylic acid

Drug info:

PubChemData

Smile

CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H]1C([C@@H](C(C(O1)OC)OC(=O)CCCCCCC/C=C/CCCCCCCC)OCCO)OCCO

DOS

IR

Vibrations