Geometry & MOs

Info

ID:

168438

PubChem CID:

74967815

Reduced:

SN4O5C21H31 (1)

Stoich.:

AB4C5D21E31 (1)

Weight, g/mol:

456.159804

ΔHf, kcal/mol:

-171.73

Dipole, Da:

9.75

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.764341

Charge, e:

 0

Chem-info

IUPAC name:

3-[5-[(1,3-dimethylimidazol-1-ium-2-yl)methyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;chloride

Drug info:

PubChemData

Smile

CC1C2C(C(=O)N2C(=C1SC3CC(NC3)CC4=C[N+](=C(N4C)CO)C)C(=O)O)C(C)O

DOS

IR

Vibrations