Geometry & MOs

Info

ID:

128544

PubChem CID:

51049484

Reduced:

NSO5C21H21 (1)

Stoich.:

ABC5D21E21 (1)

Weight, g/mol:

709.107222

ΔHf, kcal/mol:

-146.21

Dipole, Da:

11.31

IP(EA), eV:

 -9.03(-1.29)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

(2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-[[5-[2-methyl-3-(trifluoromethyl)-1H-pyrazol-2-ium-5-yl]thiophen-2-yl]sulfonylamino]propanoic acid

Drug info:

PubChemData

Smile

CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)OC3=CC=C(C=C3)CCC(=O)O

DOS

IR

Vibrations