bmse011209 NMR Quality Control Of Fragment Libraries For Screening at BMRB

2-(4-methylsulfonylpiperazin-1-yl)propanamide

2-(4-methylsulfonylpiperazin-1-yl)propanamide bmse011209 - Data

NMR Quality Control Of Fragment Libraries For Screening synonyms

Graphical representations:

View large 3D structure

Molecular Formula: C8H17N3O3S

Natural Isotopic Abundance Mass: 235.30387999999985

Mono-Isotopic Molecular Masses:

C12N14: 235.099062419
C13N14: 243.12590112300003
C12N15: 238.09016709800002
C13N15: 246.11700580200005

InChI string: InChI=1S/C8H17N3O3S/c1-7(8(9)12)10-3-5-11(6-4-10)15(2,13)14/h7H,3-6H2,1-2H3,(H2,9,12)/t7-/m1/s1

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773)