Geometry & MOs

Info

ID:

296847

PubChem CID:

117596511

Reduced:

O6C41H54 (1)

Stoich.:

A6B41C54 (1)

Weight, g/mol:

1144.455321

ΔHf, kcal/mol:

-263.45

Dipole, Da:

2.65

IP(EA), eV:

 -9.28(-0.39)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one;2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-N,N,1-trimethylquinolin-1-ium-6-amine

Drug info:

PubChemData

Smile

CC1CCC2(C(C3C(O2)CC4C3(CC=C5C4CCC6C5(CCC(C6)O)C)C)C)OC1.COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O

DOS

IR

Vibrations