Geometry & MOs

Info

ID:

8442

PubChem CID:

77697

Reduced:

SN2O9C27H28 (1)

Stoich.:

AB2C9D27E28 (1)

Weight, g/mol:

556.151552

ΔHf, kcal/mol:

-321.98

Dipole, Da:

6.01

IP(EA), eV:

 -8.75(-1.09)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[5-[[3-[[3-(carboxymethylamino)-4-hydroxy-5-methylphenyl]methyl]-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]methyl]-2-hydroxy-3-methylanilino]acetic acid

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1O)NCC(=O)O)CC2(C3=CC=CC=C3S(=O)(=O)O2)CC4=CC(=C(C(=C4)C)O)NCC(=O)O

DOS

IR

Vibrations