Geometry & MOs

Info

ID:

47251

PubChem CID:

10530950

Reduced:

S2N6O7C23H26 (1)

Stoich.:

A2B6C7D23E26 (1)

Weight, g/mol:

562.087529

ΔHf, kcal/mol:

-99.39

Dipole, Da:

1.68

IP(EA), eV:

 -8.99(-2.02)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(6R,7R)-3-[(E)-3-(6-amino-2-methylpyrimidin-4-yl)sulfanylprop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Drug info:

PubChemData

Smile

CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@@H]2COC(=O)N)OC)N4C)NCCSSC5=NC=C(C=C5)[N+](=O)[O-]

DOS

IR

Vibrations