Geometry & MOs

Info

ID:

229403

PubChem CID:

87567554

Reduced:

ClFSN2O2C20H22 (1)

Stoich.:

ABCD2E2F20G22 (1)

Weight, g/mol:

1086.296185

ΔHf, kcal/mol:

-41.54

Dipole, Da:

3.44

IP(EA), eV:

 -8.92(-0.58)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[2-[4-[[2-[[bis(4-methoxyphenyl)-phenylmethyl]sulfamoyl]-1,3-benzothiazol-6-yl]oxymethyl]triazol-1-yl]-3-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]propanoyl]piperidine-4-carboxylic acid

Drug info:

PubChemData

Smile

C1CC1C(=O)C(C2=CC=CC=C2F)N3CCC(/C(=C\C4=NOC=C4)/C3)S.Cl

DOS

IR

Vibrations