1,3-Benzodioxole-5-carboxylic acid, 6-(2-(dimethylamino)ethyl)-
PubChem CID: 156979
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| Compound Synonyms | 1,3-Benzodioxole-5-carboxylic acid, 6-(2-(dimethylamino)ethyl)-, 76948-81-7, DTXSID00227735, 6-[2-(dimethylamino)ethyl]-1,3-benzodioxole-5-carboxylic acid, 6-(2-(Dimethylamino)ethyl)-1,3-benzodioxole-5-carboxylic acid, DTXCID50150226 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 59.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Np Classifier Class | Amarylidaceae alkaloids |
| Deep Smiles | CNCCcccOCOc5cc9C=O)O)))))))))))))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Benzodioxoles |
| Scaffold Graph Node Level | C1CCC2OCOC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 282.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-[2-(dimethylamino)ethyl]-1,3-benzodioxole-5-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -0.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H15NO4 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)OCO2 |
| Inchi Key | BOZYJTCKDCTZDN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | fumariflorine |
| Esol Class | Very soluble |
| Functional Groups | CN(C)C, c1cOCO1, cC(=O)O |
| Compound Name | 1,3-Benzodioxole-5-carboxylic acid, 6-(2-(dimethylamino)ethyl)- |
| Exact Mass | 237.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 237.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 237.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H15NO4/c1-13(2)4-3-8-5-10-11(17-7-16-10)6-9(8)12(14)15/h5-6H,3-4,7H2,1-2H3,(H,14,15) |
| Smiles | CN(C)CCC1=CC2=C(C=C1C(=O)O)OCO2 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Fumaria Indica (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Fumaria Vaillantii (Plant) Rel Props:Reference:ISBN:9788172362300