Geometry & MOs

Info

ID:

44266

PubChem CID:

10502285

Reduced:

NSO6C21H27 (1)

Stoich.:

ABC6D21E27 (1)

Weight, g/mol:

421.203528

ΔHf, kcal/mol:

-231.62

Dipole, Da:

7.99

IP(EA), eV:

 -9.43(-0.84)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(Z)-3-pyrrolidin-1-ylprop-1-enyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

Drug info:

PubChemData

Smile

CCN(CC[C@@H](COS(=O)(=O)C1=CC=C(C=C1)C)O)C(=O)OCC2=CC=CC=C2

DOS

IR

Vibrations