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(E,2R,4S)-7-(4-aminophenyl)-2,4-dimethyl-7-oxohept-5-enoic acid

PubChem CID: 162890548

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Topological Polar Surface Area 80.4
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 19.0
Isotope Atom Count 0.0
Molecular Complexity 343.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 2.0
Iupac Name (E,2R,4S)-7-(4-aminophenyl)-2,4-dimethyl-7-oxohept-5-enoic acid
Prediction Hob 1.0
Xlogp 2.4
Molecular Formula C15H19NO3
Prediction Swissadme 1.0
Inchi Key JNYXIBXBHMJEBQ-XBFWRGBKSA-N
Fcsp3 0.3333333333333333
Logs -4.029
Rotatable Bond Count 6.0
Logd 3.058
Compound Name (E,2R,4S)-7-(4-aminophenyl)-2,4-dimethyl-7-oxohept-5-enoic acid
Prediction Hob Swissadme 1.0
Exact Mass 261.136
Formal Charge 0.0
Monoisotopic Mass 261.136
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 261.32
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 1.0
Esol -2.809874410526316
Inchi InChI=1S/C15H19NO3/c1-10(9-11(2)15(18)19)3-8-14(17)12-4-6-13(16)7-5-12/h3-8,10-11H,9,16H2,1-2H3,(H,18,19)/b8-3+/t10-,11-/m1/s1
Smiles C[C@@H](C[C@@H](C)C(=O)O)/C=C/C(=O)C1=CC=C(C=C1)N
Nring 0.0
Defined Bond Stereocenter Count 1.0

  • 1. Outgoing r'ship FOUND_IN to/from Aglaia Gigantea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Andropogon Nardus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Clibadium Pentaneuron (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Croton Californicus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Croton Sparsiflorus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Culcitium Canescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Dendrobium Rotundatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Eriostemon Fitzgeraldii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Espeletia Marcana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Malva Crispa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Neoalsomitra Integrifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Nolina Erumpens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Petasites Niveus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Picrorhiza Kurrooa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Piptolepis Leptospermoides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Ratibida Latipalearis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Solanum Toxicarium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Toxicodendron Succedaneum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Weddellina Squamulosa (Plant) Rel Props:Source_db:cmaup_ingredients
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