Geometry & MOs

Info

ID:

6429

PubChem CID:

68598

Reduced:

S2N6O10H27C28 (1)

Stoich.:

A2B6C10D27E28 (1)

Weight, g/mol:

671.123008

ΔHf, kcal/mol:

-273.15

Dipole, Da:

9.34

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.753492

Charge, e:

 1

Chem-info

IUPAC name:

(6R,7R)-7-[[(2R)-2-[(5-carboxy-1H-imidazole-4-carbonyl)amino]-2-phenylacetyl]amino]-8-oxo-3-[[4-(2-sulfoethyl)pyridin-1-ium-1-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Drug info:

PubChemData

Smile

C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)NC(=O)C4=C(NC=N4)C(=O)O)C(=O)O)C[N+]5=CC=C(C=C5)CCS(=O)(=O)O

DOS

IR

Vibrations