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Home> Hot Product Listed S   > STOCK6S-92129
156779-02-1 structure

STOCK6S-92129

Iupac Name:3,3,4,4,4-pentadeuteriobutanoic acid
CAS No.:156779-02-1
Molecular Weight:93.137g/mol
Molecular Formula:C21H15CLFN3O2S (isomer)
Names and Identifiers
Synonyms

[4-(2,4-dimethylphenyl)piperazin-1-yl][1-(1h-tetrazol-1-yl)cyclohexyl]methanone 1-(2,4-dimethylphenyl)-4-[1-(1,2,3,4-tetrazol-1-yl)cyclohexanecarbonyl]piperazine 1-(2,4-dimethylphenyl)-4-{[1-(1h-tetrazol-1-yl)cyclohexyl]carbonyl}piperazine AKOS005672664 MCULE-4964687655 MOLPORT-008-344-911 STK943710 ZINC36360264

Inchi
InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)/i1D3,2D2
InChkey
FERIUCNNQQJTOY-ZBJDZAJPSA-N
Canonical Smiles
CCCC(=O)O
Computational chemical data
  • Molecular Weight:93.137g/molg/mol
  • Molecular Formula:C21H15CLFN3O2S
  • Compound Is Canonicalized:True
  • XLogP3-AA:0.8
  • Exact Mass:93.084
  • Monoisotopic Mass:93.084
  • Complexity:49.5
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:37.3A^2
  • Heavy Atom Count:6
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:5
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgAI AACQCAAAAAAAAAAAAAEAAAAAABAAAAAAQAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
 
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