Rel-Pentazocine
PubChem CID: 9669
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| Compound Synonyms | Rel-Pentazocine, CHEMBL397705, NSC107430, (1R,9R,13S)-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo(7.3.1.02,7)trideca-2(7),3,5-trien-4-ol, (1R,9R,13S)-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol, SCHEMBL135685, 39188-58-4, BDBM50001033, BDBM50407300, PDSP2_001111, Pentazocine, Pentazocin, Sosegon, WIN 20228 |
|---|---|
| Topological Polar Surface Area | 23.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 414.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | Q9R0C9, Q99720, P33535, Q60492, P35372, P41143, P41145, P97266, P41144 |
| Iupac Name | (1R,9R,13S)-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol |
| Prediction Hob | 0.0 |
| Target Id | NPT296, NPT145, NPT271, NPT272 |
| Xlogp | 3.3 |
| Molecular Formula | C19H27NO |
| Prediction Swissadme | 1.0 |
| Inchi Key | VOKSWYLNZZRQPF-NIKGAXFTSA-N |
| Fcsp3 | 0.5789473684210527 |
| Logs | -4.13 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.751 |
| Compound Name | Rel-Pentazocine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 285.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 285.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 285.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7744007714285717 |
| Inchi | InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18-,19-/m1/s1 |
| Smiles | C[C@@H]1[C@H]2CC3=C([C@@]1(CCN2CC=C(C)C)C)C=C(C=C3)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all