Geometry & MOs

Info

ID:

7483

PubChem CID:

73041

Reduced:

SN2O13C31H32 (1)

Stoich.:

AB2C13D31E32 (1)

Weight, g/mol:

672.16251

ΔHf, kcal/mol:

-497.93

Dipole, Da:

11.9

IP(EA), eV:

 -9.4(-1.32)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1O)CN(CC(=O)O)CC(=O)O)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C4)C)O)CN(CC(=O)O)CC(=O)O

DOS

IR

Vibrations