Geometry & MOs

Info

ID:

215583

PubChem CID:

85084937

Reduced:

S2O11N12C48H70 (1)

Stoich.:

A2B11C12D48E70 (1)

Weight, g/mol:

859.245804

ΔHf, kcal/mol:

-470.95

Dipole, Da:

8.17

IP(EA), eV:

 -8.65(-0.32)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[4-[4-[2-(3-carboxy-4-oxonaphthalen-1-ylidene)hydrazinyl]-2-[[3-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]propanoylamino]methyl]phenyl]phenyl]hydrazinylidene]-1-oxonaphthalene-2-carboxylic acid

Drug info:

PubChemData

Smile

CC(C)C(C(=O)NC(CS)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N)NC(=O)C(CCC(=O)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)CCS

DOS

IR

Vibrations