(1S,2S,3R,5S,9S)-4,15-dioxa-8-azapentacyclo[7.6.1.01,12.02,8.03,5]hexadeca-10,12-dien-14-one
PubChem CID: 155523126
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4452328 |
|---|---|
| Topological Polar Surface Area | 42.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 497.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,2S,3R,5S,9S)-4,15-dioxa-8-azapentacyclo[7.6.1.01,12.02,8.03,5]hexadeca-10,12-dien-14-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Molecular Formula | C13H13NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KENVBTNDXSJZIM-RDIPFHLNSA-N |
| Fcsp3 | 0.6153846153846154 |
| Logs | -2.768 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.961 |
| Compound Name | (1S,2S,3R,5S,9S)-4,15-dioxa-8-azapentacyclo[7.6.1.01,12.02,8.03,5]hexadeca-10,12-dien-14-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 231.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 231.09 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 231.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3682561999999998 |
| Inchi | InChI=1S/C13H13NO3/c15-10-5-7-1-2-8-6-13(7,17-10)12-11-9(16-11)3-4-14(8)12/h1-2,5,8-9,11-12H,3-4,6H2/t8-,9+,11+,12+,13+/m1/s1 |
| Smiles | C1CN2[C@H]3C[C@@]4([C@@H]2[C@@H]5[C@H]1O5)C(=CC(=O)O4)C=C3 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Securinega Suffruticosa (Plant) Rel Props:Source_db:cmaup_ingredients