Geometry & MOs

Info

ID:

217894

PubChem CID:

85088544

Reduced:

FSN3O5C18H20 (1)

Stoich.:

ABC3D5E18F20 (1)

Weight, g/mol:

410.118595

ΔHf, kcal/mol:

-191.62

Dipole, Da:

3.83

IP(EA), eV:

 -9.13(-1.03)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

3-[[1-(2-amino-2-oxoethyl)pyridin-1-ium-4-yl]sulfanylmethyl]-4-(fluoromethyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

Drug info:

PubChemData

Smile

CC(C1C2C(C(=C(N2C1=O)C(=O)[O-])CSC3=CC=[N+](C=C3)CC(=O)N)CF)O

DOS

IR

Vibrations