(12R,19R)-12-ethyl-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(18),2,4,6-tetraen-9-one
PubChem CID: 14442607
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| Topological Polar Surface Area | 32.299 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 486.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (12R,19R)-12-ethyl-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(18),2,4,6-tetraen-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C19H24N2O |
| Prediction Swissadme | 1.0 |
| Inchi Key | SITMZXZIMOADTH-RBUKOAKNSA-N |
| Fcsp3 | 0.5263157894736842 |
| Logs | -2.569 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.368 |
| Compound Name | (12R,19R)-12-ethyl-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(18),2,4,6-tetraen-9-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 296.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 296.189 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 296.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5586849818181823 |
| Inchi | InChI=1S/C19H24N2O/c1-2-19-10-5-12-21-13-9-15(18(19)21)14-6-3-4-7-16(14)20-17(22)8-11-19/h3-4,6-7,9,18H,2,5,8,10-13H2,1H3,(H,20,22)/t18-,19+/m0/s1 |
| Smiles | CC[C@]12CCCN3[C@H]1C(=CC3)C4=CC=CC=C4NC(=O)CC2 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coleus Xanthanthus (Plant) Rel Props:Source_db:cmaup_ingredients