5-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-5H-furo[3,4-f][1,3]benzodioxol-7-one
PubChem CID: 5318389
Connections displayed (default: 10).
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| Topological Polar Surface Area | 76.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 586.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-5H-furo[3,4-f][1,3]benzodioxol-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C19H11NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JFGCNGKEWNEWHD-UHFFFAOYSA-N |
| Fcsp3 | 0.1578947368421052 |
| Logs | -6.436 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.351 |
| Compound Name | 5-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-5H-furo[3,4-f][1,3]benzodioxol-7-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 349.059 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 349.059 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 349.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.209432215384616 |
| Inchi | InChI=1S/C19H11NO6/c21-19-12-6-16-15(24-8-25-16)5-11(12)18(26-19)17-10-4-14-13(22-7-23-14)3-9(10)1-2-20-17/h1-6,18H,7-8H2 |
| Smiles | C1OC2=C(O1)C=C3C(=C2)C=CN=C3C4C5=CC6=C(C=C5C(=O)O4)OCO6 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Abrus Precatorius (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Desmodium Gangeticum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hypecoum Leptocarpum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Pterocarpus Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients