Geometry & MOs

Info

ID:

322074

PubChem CID:

126668505

Reduced:

S2O6N8C47H48 (1)

Stoich.:

A2B6C8D47E48 (1)

Weight, g/mol:

586.118556

ΔHf, kcal/mol:

-107.53

Dipole, Da:

3.48

IP(EA), eV:

 -8.62(-1.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[2-[(4S)-7-[(6-fluoropyridin-2-yl)sulfamoyl]-4-methyl-2,3-dihydrochromen-4-yl]-5-(trifluoromethyl)phenyl]benzoic acid

Drug info:

PubChemData

Smile

CC(C)C(C(=O)N1CCCC1C2=NC3=C(N2)C=C(C=C3)C4=CSC5=C4SC=C5C6=CC=C(C=C6)C7=CN=C(N7)[C@@H]8CCCN8C(=O)C(C9=CC=CC=C9)NC(=O)OC)NC(=O)OC

DOS

IR

Vibrations