Geometry & MOs

Info

ID:

128545

PubChem CID:

51049491

Reduced:

F3S3N4O7H28C30 (1)

Stoich.:

A3B3C4D7E28F30 (1)

Weight, g/mol:

568.166808

ΔHf, kcal/mol:

-299.57

Dipole, Da:

5.21

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.982350

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-(naphthalene-2-carbonylamino)propanoic acid

Drug info:

PubChemData

Smile

C[N+]1=C(C=C(N1)C2=CC=C(S2)S(=O)(=O)N[C@@H](CC3=CC=C(C=C3)OS(=O)(=O)C4=CC=CC5=C4C=CC=C5N(C)C)C(=O)O)C(F)(F)F

DOS

IR

Vibrations