Geometry & MOs

Info

ID:

307924

PubChem CID:

125310764

Reduced:

SO4N5C11H11 (1)

Stoich.:

AB4C5D11E11 (1)

Weight, g/mol:

748.219648

ΔHf, kcal/mol:

-86.79

Dipole, Da:

6.16

IP(EA), eV:

 -9.48(-1.6)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R,4S)-2-[(1S)-1-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2-[[(1R)-2-[[(R)-carboxy-[(2R,4R)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]methyl]amino]-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

Drug info:

PubChemData

Smile

C1=COC(=C1)C(=O)N[C@@H]2C(=NC(=NC2=O)SCC(=O)N)N

DOS

IR

Vibrations