1,3-Dioxolo(4,5-g)isoquinoline, 5-piperonyl-
PubChem CID: 177772
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| Compound Synonyms | Mollinedine, 1,3-Dioxolo(4,5-g)isoquinoline, 5-piperonyl-, 16658-48-3, 5-(1,3-benzodioxol-5-ylmethyl)-[1,3]dioxolo[4,5-g]isoquinoline, CHEMBL471283, DTXSID70937218, 5-[(2H-1,3-BENZODIOXOL-5-YL)METHYL]-2H-[1,3]DIOXOLO[4,5-G]ISOQUINOLINE |
|---|---|
| Topological Polar Surface Area | 49.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 433.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-(1,3-benzodioxol-5-ylmethyl)-[1,3]dioxolo[4,5-g]isoquinoline |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Is Pains | False |
| Molecular Formula | C18H13NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LLMXWLQPZZHFKK-UHFFFAOYSA-N |
| Fcsp3 | 0.1666666666666666 |
| Rotatable Bond Count | 2.0 |
| Compound Name | 1,3-Dioxolo(4,5-g)isoquinoline, 5-piperonyl- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 307.084 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 307.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 307.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.452773608695652 |
| Inchi | InChI=1S/C18H13NO4/c1-2-15-16(21-9-20-15)6-11(1)5-14-13-8-18-17(22-10-23-18)7-12(13)3-4-19-14/h1-4,6-8H,5,9-10H2 |
| Smiles | C1OC2=C(O1)C=C(C=C2)CC3=NC=CC4=CC5=C(C=C43)OCO5 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mollinedia Costaricensis (Plant) Rel Props:Source_db:cmaup_ingredients