Geometry & MOs

Info

ID:

192859

PubChem CID:

78321557

Reduced:

FS2N7O13C32H33 (1)

Stoich.:

AB2C7D13E32F33 (1)

Weight, g/mol:

776.182

ΔHf, kcal/mol:

-405.23

Dipole, Da:

5.53

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.853909

Charge, e:

 1

Chem-info

IUPAC name:

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-[[[2-(3-fluoro-4,5-dihydroxyphenyl)-2-oxoacetyl]amino]methyl]-1-azoniabicyclo[2.2.1]heptan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Drug info:

PubChemData

Smile

C1C[N+]2(CCC1(C2)CNC(=O)C(=O)C3=CC(=C(C(=C3)F)O)O)CC4=C(N5[C@@H]([C@@H](C5=O)NC(=O)/C(=N\O[C@H](CC(=O)O)C(=O)O)/C6=CSC(=N6)N)SC4)C(=O)O

DOS

IR

Vibrations