Geometry & MOs

Info

ID:

159292

PubChem CID:

57269467

Reduced:

NSF3O13C28H28 (1)

Stoich.:

ABC3D13E28F28 (1)

Weight, g/mol:

555.176089

ΔHf, kcal/mol:

-620.49

Dipole, Da:

6.56

IP(EA), eV:

 -9.18(-2.2)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl-bis(carboxymethyl)-[isothiocyanato(phenyl)methyl]azanium

Drug info:

PubChemData

Smile

CC1C(C(CC(O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OCS(=O)(=O)C(F)(F)F)O)(C(=O)C)O)NO)O

DOS

IR

Vibrations