(1S,2S,8S)-14-oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadeca-9,11-diene-5,6,13-trione
PubChem CID: 155512235
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| Compound Synonyms | CHEMBL4436897 |
|---|---|
| Topological Polar Surface Area | 63.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 561.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,2S,8S)-14-oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadeca-9,11-diene-5,6,13-trione |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | -0.3 |
| Is Pains | False |
| Molecular Formula | C13H11NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DZMCQEFGZJWSSO-DVYJOKAKSA-N |
| Fcsp3 | 0.4615384615384615 |
| Logs | -3.969 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.73 |
| Compound Name | (1S,2S,8S)-14-oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadeca-9,11-diene-5,6,13-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 245.069 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 245.069 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 245.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1462507999999996 |
| Inchi | InChI=1S/C13H11NO4/c15-9-3-4-10-13-6-8(14(10)12(9)17)2-1-7(13)5-11(16)18-13/h1-2,5,8,10H,3-4,6H2/t8-,10+,13+/m1/s1 |
| Smiles | C1CC(=O)C(=O)N2[C@@H]1[C@]34C[C@H]2C=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