Geometry & MOs

Info

ID:

47283

PubChem CID:

10531128

Reduced:

ISN3O5C22H26 (1)

Stoich.:

ABC3D5E22F26 (1)

Weight, g/mol:

571.111736

ΔHf, kcal/mol:

-86.32

Dipole, Da:

4.74

IP(EA), eV:

 -9.6(-0.8)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2R,3R)-1-[[(2S,3S)-1-[[(1S)-1,2-dicarboxyethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-2-sulfanyl-5-sulfopentan-3-yl]azanium;2,2,2-trifluoroacetate

Drug info:

PubChemData

Smile

CS(=O)(=O)O[C@H]1[C@@H](C[C@H]([C@H]([C@@H]1OCC2=CC=CC=C2)OCC3=CC=CC=C3)N=[N+]=[N-])CI

DOS

IR

Vibrations