Geometry & MOs

Info

ID:

226214

PubChem CID:

87350160

Reduced:

ClSN3O5H36C39 (1)

Stoich.:

ABC3D5E36F39 (1)

Weight, g/mol:

657.229742

ΔHf, kcal/mol:

-56.55

Dipole, Da:

14.84

IP(EA), eV:

 -8.3(-2.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[2-[3-(2-methylanilino)-6-(2-methylphenyl)iminoxanthen-9-yl]phenyl]sulfonylpiperidine-4-carboxylic acid

Drug info:

PubChemData

Smile

CC1=CC=CC=C1NC2=CC3=C(C=C2)C(=C4C=CC(=[NH+]C5=CC=CC=C5C)C=C4O3)C6=CC=CC=C6S(=O)(=O)N7CCC(CC7)C(=O)O.[Cl-]

DOS

IR

Vibrations