Geometry & MOs

Info

ID:

47216

PubChem CID:

10530685

Reduced:

BrClOS2N6H18C21 (1)

Stoich.:

ABCD2E6F18G21 (1)

Weight, g/mol:

552.158666

ΔHf, kcal/mol:

103.79

Dipole, Da:

6.05

IP(EA), eV:

 -9.02(-1.66)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

(1S,8R)-8-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-[(E)-3-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)-1-methylpyrrolidin-1-ium-1-yl]prop-1-enyl]-7-oxo-2-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid

Drug info:

PubChemData

Smile

CN(C)CN1C2=C(C=C(C=C2)Br)/C(=N/NC(=S)NC3=NC(=CS3)C4=CC=C(C=C4)Cl)/C1=O

DOS

IR

Vibrations