Geometry & MOs

Info

ID:

162560

PubChem CID:

57395077

Reduced:

ClNNaO5H20C23 (2)

Stoich.:

ABCD5E20F23 (2)

Weight, g/mol:

852.221651

ΔHf, kcal/mol:

-455.06

Dipole, Da:

9.09

IP(EA), eV:

 -7.78(-1.41)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[(Z)-[7-[(8Z)-8-[[[carboxy-(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)acetic acid

Drug info:

PubChemData

Smile

CC1=CC2=C(C(=C1C3=C(C\4=C(C(=C(C(=O)/C4=C\NC(C(=O)[O-])C5=CC=C(C=C5)Cl)O)C(C)C)C=C3C)O)O)/C(=C/NC(C(=O)[O-])C6=CC=C(C=C6)Cl)/C(=O)C(=C2C(C)C)O.[Na+].[Na+]

DOS

IR

Vibrations