Geometry & MOs

Info

ID:

84478

PubChem CID:

49866698

Reduced:

PSN4O6C19H25 (1)

Stoich.:

ABC4D6E19F25 (1)

Weight, g/mol:

353.128351

ΔHf, kcal/mol:

-280.16

Dipole, Da:

7.63

IP(EA), eV:

 -9.58(-0.94)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

(2S,3R)-4-[[(6R)-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-yl]sulfanyl]-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-2,3-dihydro-1H-pyrrole-5-carboxylic acid

Drug info:

PubChemData

Smile

CC1=NC=C(C(=N1)N)CN(C=O)[C@@H](C)[C@@H](CCOP(=O)(O)O)SC(=O)C2=CC=CC=C2

DOS

IR

Vibrations