15-Ethenyl-13-methyl-19-oxa-3,13-diazahexacyclo[14.3.1.02,10.04,9.010,15.012,17]icosa-4,6,8-triene
PubChem CID: 5316727
Connections displayed (default: 10).
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| Topological Polar Surface Area | 24.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 564.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 15-ethenyl-13-methyl-19-oxa-3,13-diazahexacyclo[14.3.1.02,10.04,9.010,15.012,17]icosa-4,6,8-triene |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C20H24N2O |
| Prediction Swissadme | 1.0 |
| Inchi Key | CNWSBBUAKGYFRY-UHFFFAOYSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.254 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.853 |
| Compound Name | 15-Ethenyl-13-methyl-19-oxa-3,13-diazahexacyclo[14.3.1.02,10.04,9.010,15.012,17]icosa-4,6,8-triene |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 308.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 308.189 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 308.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8070784782608698 |
| Inchi | InChI=1S/C20H24N2O/c1-3-19-11-22(2)16-9-20(19)13-6-4-5-7-15(13)21-18(20)17-8-14(19)12(16)10-23-17/h3-7,12,14,16-18,21H,1,8-11H2,2H3 |
| Smiles | CN1CC2(C3CC4C5C2(CC1C3CO4)C6=CC=CC=C6N5)C=C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Agallochum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Gelsemium Elegans (Plant) Rel Props:Source_db:cmaup_ingredients