BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules 		Member of WWPDB

1-cyclopropyl-3-[(1S)-1-(3-fluorophenyl)ethyl]urea

1-cyclopropyl-3-[(1S)-1-(3-fluorophenyl)ethyl]urea bmse012139 - Data

1-cyclopropyl-3-[(1S)-1-(3-fluorophenyl)ethyl]urea synonyms

Wikipedia:

Graphical representations:

1-cyclopropyl-3-[(1S)-1-(3-fluorophenyl)ethyl]urea

View large 3D structure

Molecular Formula: C12H15FN2O

Natural Isotopic Abundance Mass: 222.25870319999999

Mono-Isotopic Molecular Masses:

  • C12N14: 222.11684133
  • C13N14: 234.15709938600006
  • C12N15: 224.110911116
  • C13N15: 236.15116917200007

InChI string: InChI=1S/C12H15FN2O/c1-8(9-3-2-4-10(13)7-9)14-12(16)15-11-5-6-11/h2-4,7-8,11H,5-6H2,1H3,(H2,14,15,16)/t8-/m0/s1

EU-OPENSCREEN: EOS102865

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)