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(4S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-4-carboxylic acid

PubChem CID: 93515731

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Compound Synonyms SCHEMBL19167806
Topological Polar Surface Area 65.099
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 16.0
Isotope Atom Count 0.0
Molecular Complexity 295.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 1.0
Iupac Name (4S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-4-carboxylic acid
Prediction Hob 1.0
Xlogp -1.6
Molecular Formula C12H12N2O2
Prediction Swissadme 0.0
Inchi Key YRQLKHIYTFTZSB-MRVPVSSYSA-N
Fcsp3 0.25
Logs -2.131
Rotatable Bond Count 1.0
Logd 4.526
Compound Name (4S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-4-carboxylic acid
Prediction Hob Swissadme 0.0
Exact Mass 216.09
Formal Charge 0.0
Monoisotopic Mass 216.09
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 216.24
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Esol -0.5481379999999998
Inchi InChI=1S/C12H12N2O2/c15-12(16)8-5-13-6-10-11(8)7-3-1-2-4-9(7)14-10/h1-4,8,13-14H,5-6H2,(H,15,16)/t8-/m1/s1
Smiles C1[C@H](C2=C(CN1)NC3=CC=CC=C32)C(=O)O
Nring 7.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Alkanna Cappadocica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Artemisia Dentata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Atalantia Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Buddleja Cordata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Crambe Tatarica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Diospyros Eriantha (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Fritillaria Ningguoensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Hoffmannia Strigillosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Juniperus Rigida (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Lemaireocereus Griseus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Ononis Vaginalis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Pteris Semipinnata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Rapanea Lancifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Salvia Hispanica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Scorzonera Pseudodivaricata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Syncarpia Hillii (Plant) Rel Props:Source_db:cmaup_ingredients
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