Geometry & MOs

Info

ID:

48732

PubChem CID:

11528275

Reduced:

S3N6O8H24C26 (2)

Stoich.:

A3B6C8D24E26 (2)

Weight, g/mol:

1312.08833

ΔHf, kcal/mol:

-228.1

Dipole, Da:

10.6

IP(EA), eV:

 -7.5(-2.26)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

sodium;(4-cyano-2,6-diiodophenyl) octanoate;N-(2,4-difluorophenyl)-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide;methyl 2-[(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N3N=C(N=[N+]3C4=NC5=CC=CC=C5S4)C6=CC=C(C=C6)C(=O)N(CCS(=O)(=O)O)CCS(=O)(=O)O)OC)N7N=C(N=[N+]7C8=NC9=CC=CC=C9S8)C1=CC=C(C=C1)C(=O)N(CCS(=O)(=O)O)CCS(=O)(=O)O

DOS

IR

Vibrations