Geometry & MOs

Info

ID:

49542

PubChem CID:

11533209

Reduced:

Na2N5O6C21H23 (1)

Stoich.:

A2B5C6D21E23 (1)

Weight, g/mol:

450.047477

ΔHf, kcal/mol:

-365.47

Dipole, Da:

10.72

IP(EA), eV:

 -8.94(-0.31)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (2S)-2-amino-3-[4-[3-chloro-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoate

Drug info:

PubChemData

Smile

C1[C@H](CNC2=C1C(=O)N=C(N2)N)CCC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-].[Na+].[Na+]

DOS

IR

Vibrations