Geometry & MOs

Info

ID:

162559

PubChem CID:

57395069

Reduced:

N2F3O4C18H21 (1)

Stoich.:

A2B3C4D18E21 (1)

Weight, g/mol:

896.185539

ΔHf, kcal/mol:

-296.19

Dipole, Da:

8.61

IP(EA), eV:

 -9.74(-1.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

disodium;2-[[(Z)-[7-[(8Z)-8-[[[carboxylato-(4-chlorophenyl)methyl]amino]methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methyl]amino]-2-(4-chlorophenyl)acetate

Drug info:

PubChemData

Smile

CC1(CN(C(=O)[C@@H]1OC2=CC(=C(C=C2)C#N)C(F)(F)F)CC(C)(CO)O)C

DOS

IR

Vibrations