Geometry & MOs

Info

ID:

148350

PubChem CID:

53788012

Reduced:

S3O6N9C17H19 (1)

Stoich.:

A3B6C9D17E19 (1)

Weight, g/mol:

625.100244

ΔHf, kcal/mol:

-44.6

Dipole, Da:

12.29

IP(EA), eV:

 -9.46(-1.15)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(6S,7R)-3-(acetyloxymethyl)-7-[[2-[(6,7-dihydroxy-4-oxochromene-3-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Drug info:

PubChemData

Smile

CN1C(=NN=N1)SCC2=C(N3[C@H](C(C3=O)NC(=O)C(=NOCCO)C4=CSC(=N4)N)SC2)C(=O)O

DOS

IR

Vibrations