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Home> Hot Product Listed T   > T6509049
79744-11-9 structure

T6509049

Iupac Name:(2S,3R)-3-carbamoylpiperazine-2-carboxylic acid
CAS No.:79744-11-9
Molecular Weight:173.172
Molecular Formula:C14H12F3NOS (isomer)
Names and Identifiers
Synonyms

5-methyl-n-[2-methyl-5-(1h-1,2,3,4-tetrazol-1-yl)phenyl]thiophene-2-carboxamide MCULE-7734069178 MOLPORT-009-069-710 Z452415348 ZINC40553165

Inchi
InChI=1S/C6H11N3O3/c7-5(10)3-4(6(11)12)9-2-1-8-3/h3-4,8-9H,1-2H2,(H2,7,10)(H,11,12)/t3-,4+/m1/s1
InChkey
JMHKLIVXLXORSV-DMTCNVIQSA-N
Canonical Smiles
C1CNC(C(N1)C(=O)N)C(=O)O
Computational chemical data
  • Molecular Weight:173.172g/mol
  • Molecular Formula:C14H12F3NOS
  • Compound Is Canonicalized:True
  • Exact Mass:173.08
  • Monoisotopic Mass:173.08
  • Complexity:206
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:104A^2
  • Heavy Atom Count:12
  • Defined Atom Stereocenter Count:2
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccBjMAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQACALAAgAI AAGQGAAAAAAAAAAAAIGIAAACQBgAwCAUQAAGEACQAAAnAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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