6-Hydroxy-4,5-dimethyl-2-oxo-1,4,5,6-tetrahydropyrrolo[1,2-d][1,4]oxazocine-9-carbaldehyde
PubChem CID: 5316599
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| Topological Polar Surface Area | 68.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 320.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-hydroxy-4,5-dimethyl-2-oxo-1,4,5,6-tetrahydropyrrolo[1,2-d][1,4]oxazocine-9-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C12H15NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BJGONNCLQGPBIC-UHFFFAOYSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.68 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.845 |
| Compound Name | 6-Hydroxy-4,5-dimethyl-2-oxo-1,4,5,6-tetrahydropyrrolo[1,2-d][1,4]oxazocine-9-carbaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 237.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 237.1 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 237.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8847280588235291 |
| Inchi | InChI=1S/C12H15NO4/c1-7-8(2)17-11(15)5-13-9(6-14)3-4-10(13)12(7)16/h3-4,6-8,12,16H,5H2,1-2H3 |
| Smiles | CC1C(OC(=O)CN2C(=CC=C2C1O)C=O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Desmodium Styracifolium (Plant) Rel Props:Source_db:cmaup_ingredients