Isatinone A
PubChem CID: 46913217
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| Compound Synonyms | isatinone A, CHEBI:66087, (3E)-3-[methoxy(phenyl)methylidene]-1,3-dihydro-2H-indol-2-one, (3E)-3-(methoxy(phenyl)methylidene)-1H-indol-2-one, (3E)-3-[methoxy(phenyl)methylidene]-1H-indol-2-one, (3E)-3-(methoxy(phenyl)methylidene)-1,3-dihydro-2H-indol-2-one, Q27134600 |
|---|---|
| Topological Polar Surface Area | 38.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 382.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3E)-3-[methoxy(phenyl)methylidene]-1H-indol-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C16H13NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VRJYLVZCUCQVBL-CCEZHUSRSA-N |
| Fcsp3 | 0.0625 |
| Logs | -4.699 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.764 |
| Compound Name | Isatinone A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 251.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 251.095 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 251.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.6107354210526315 |
| Inchi | InChI=1S/C16H13NO2/c1-19-15(11-7-3-2-4-8-11)14-12-9-5-6-10-13(12)17-16(14)18/h2-10H,1H3,(H,17,18)/b15-14+ |
| Smiles | CO/C(=C/1\C2=CC=CC=C2NC1=O)/C3=CC=CC=C3 |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isatis Costata (Plant) Rel Props:Source_db:cmaup_ingredients