Geometry & MOs

Info

ID:

219817

PubChem CID:

85164927

Reduced:

O11C32H42 (1)

Stoich.:

A11B32C42 (1)

Weight, g/mol:

602.310435

ΔHf, kcal/mol:

-387.75

Dipole, Da:

6.12

IP(EA), eV:

 -8.71(-0.61)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[2-[[3-(2-carboxyethyl)-5-[(3-ethyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(3-ethyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]butanoic acid

Drug info:

PubChemData

Smile

CC1CC(C2(C(O1)OC3C=C4CC5C6(O5)C(C4(CC3O2)C)CCC7(C6(CC(C7C8=CC(=O)OC8)OC(=O)C)O)C)O)OC

DOS

IR

Vibrations