(1R,2R,9R)-8,15-dioxa-7-azatetracyclo[7.6.1.01,12.02,7]hexadeca-10,12-dien-14-one
PubChem CID: 11988586
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4535411 |
|---|---|
| Topological Polar Surface Area | 38.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 442.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,2R,9R)-8,15-dioxa-7-azatetracyclo[7.6.1.01,12.02,7]hexadeca-10,12-dien-14-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C13H15NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CTFXYMMZXWWOFY-DMDPSCGWSA-N |
| Fcsp3 | 0.6153846153846154 |
| Logs | -3.156 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.046 |
| Compound Name | (1R,2R,9R)-8,15-dioxa-7-azatetracyclo[7.6.1.01,12.02,7]hexadeca-10,12-dien-14-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 233.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 233.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 233.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0107554 |
| Inchi | InChI=1S/C13H15NO3/c15-12-7-9-4-5-10-8-13(9,16-12)11-3-1-2-6-14(11)17-10/h4-5,7,10-11H,1-3,6,8H2/t10-,11+,13+/m0/s1 |
| Smiles | C1CCN2[C@H](C1)[C@@]34C[C@@H](O2)C=CC3=CC(=O)O4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Securinega Suffruticosa (Plant) Rel Props:Source_db:cmaup_ingredients