Geometry & MOs

Info

ID:

146793

PubChem CID:

53751886

Reduced:

ClSO4N5C20H27 (1)

Stoich.:

ABC4D5E20F27 (1)

Weight, g/mol:

978.147271

ΔHf, kcal/mol:

-57.24

Dipole, Da:

7.58

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.805177

Charge, e:

 0

Chem-info

IUPAC name:

3-[4-[2-[6-[[6-[[6-[[4-(2-carboxyethyl)phenyl]hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]carbamoyl]-4-oxopyran-2-carbonyl]amino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]phenyl]propanoic acid

Drug info:

PubChemData

Smile

C1CCCC(CC1)C(=O)C2=C(ON=[N+]2N3CCN(CC3)S(=O)(=O)C4=CC=C(C=C4)Cl)N

DOS

IR

Vibrations