Geometry & MOs

Info

ID:

220077

PubChem CID:

85165215

Reduced:

ClS4N7O7H20C21 (1)

Stoich.:

AB4C7D7E20F21 (1)

Weight, g/mol:

644.999558

ΔHf, kcal/mol:

-135.58

Dipole, Da:

7.82

IP(EA), eV:

 -9.33(-1.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[3-[(2-amino-2-carboxyethyl)sulfanylmethyl]pyridin-4-yl]sulfanyl-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Drug info:

PubChemData

Smile

C1C(=C(N2C(S1)C(C2=O)NC(=O)C(=NO)C3=C(SC(=N3)N)Cl)C(=O)[O-])SC4=C(C=NC=C4)CSCC(C(=O)O)[NH3+]

DOS

IR

Vibrations