Geometry & MOs

Info

ID:

181609

PubChem CID:

76765872

Reduced:

S4N6Na8O17H24C41 (1)

Stoich.:

A4B6C8D17E24F41 (1)

Weight, g/mol:

502.150679

ΔHf, kcal/mol:

-424.75

Dipole, Da:

100.07

IP(EA), eV:

 -5.28(-3.39)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[1-[6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepan-1-yl]-1-oxopentan-3-yl]-2-hydroxybenzoic acid

Drug info:

PubChemData

Smile

C1=CC(=[C-]C=[C-]1)NC(=O)C2=CC(=CC(=C2)NC(=O)NC3=CC(=CC(=C3)C(=O)NC4=C(C=C(C=C4)S(=O)(=O)[O-])S(=O)(=O)[O-])C(=O)NC5=C(C=C(C=C5)S(=O)(=O)[O-])S(=O)(=O)[O-])C(=O)NC6=[C-]C=[C-]C=C6.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

DOS

IR

Vibrations