6-[[6-[2-(Dimethylamino)ethyl]-1,3-benzodioxol-5-yl]methylidene]-[1,3]dioxolo[4,5-g]isoindol-8-one
PubChem CID: 3082310
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| Topological Polar Surface Area | 69.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 638.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-[[6-[2-(dimethylamino)ethyl]-1,3-benzodioxol-5-yl]methylidene]-[1,3]dioxolo[4,5-g]isoindol-8-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C21H20N2O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZURFNKDWDFKHSG-UHFFFAOYSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -4.739 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.447 |
| Compound Name | 6-[[6-[2-(Dimethylamino)ethyl]-1,3-benzodioxol-5-yl]methylidene]-[1,3]dioxolo[4,5-g]isoindol-8-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 380.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.137 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 380.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.0282228571428575 |
| Inchi | InChI=1S/C21H20N2O5/c1-23(2)6-5-12-8-17-18(27-10-26-17)9-13(12)7-15-14-3-4-16-20(28-11-25-16)19(14)21(24)22-15/h3-4,7-9H,5-6,10-11H2,1-2H3,(H,22,24) |
| Smiles | CN(C)CCC1=CC2=C(C=C1C=C3C4=C(C5=C(C=C4)OCO5)C(=O)N3)OCO2 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sabia Schumanniana (Plant) Rel Props:Source_db:cmaup_ingredients