1-Methyl-2-(3-oxobutyl)anthracene-9,10-dione
PubChem CID: 5326346
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| Compound Synonyms | Sterequinone F, 1-methyl-2-(3-oxobutyl)anthracene-9,10-dione, 871577-15-0, CHEMBL445560, DTXSID20416109, InChI=1/C19H16O3/c1-11(20)7-8-13-9-10-16-17(12(13)2)19(22)15-6-4-3-5-14(15)18(16)21/h3-6,9-10H,7-8H2,1-2H |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 51.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | ATBNRRNSAIGYLC-UHFFFAOYSA-N |
| Fcsp3 | 0.2105263157894736 |
| Rotatable Bond Count | 3.0 |
| Heavy Atom Count | 22.0 |
| Compound Name | 1-Methyl-2-(3-oxobutyl)anthracene-9,10-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 292.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 292.11 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 481.0 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 292.3 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-methyl-2-(3-oxobutyl)anthracene-9,10-dione |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -3.842607163636364 |
| Inchi | InChI=1S/C19H16O3/c1-11(20)7-8-13-9-10-16-17(12(13)2)19(22)15-6-4-3-5-14(15)18(16)21/h3-6,9-10H,7-8H2,1-2H3 |
| Smiles | CC1=C(C=CC2=C1C(=O)C3=CC=CC=C3C2=O)CCC(=O)C |
| Xlogp | 3.1 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C19H16O3 |
- 1. Outgoing r'ship
FOUND_INto/from Stereospermum Personatum (Plant) Rel Props:Source_db:cmaup_ingredients