5-[2-[6-[2-(Dimethylamino)ethyl]-1,3-benzodioxol-5-yl]-2-oxoacetyl]-1,3-benzodioxole-4-carboxylic acid
PubChem CID: 14191935
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| Compound Synonyms | 59443-00-4, DB-306406, 5-[[6-[2-(Dimethylamino)ethyl ]-1,3-benzodioxol-5-yl ]oxoacetyl ]-1,3-benzodioxole-4-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 682.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-[2-[6-[2-(dimethylamino)ethyl]-1,3-benzodioxol-5-yl]-2-oxoacetyl]-1,3-benzodioxole-4-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Molecular Formula | C21H19NO8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PBBVMOBELJQARG-UHFFFAOYSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.743 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.301 |
| Compound Name | 5-[2-[6-[2-(Dimethylamino)ethyl]-1,3-benzodioxol-5-yl]-2-oxoacetyl]-1,3-benzodioxole-4-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 413.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 413.111 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 413.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2873684000000014 |
| Inchi | InChI=1S/C21H19NO8/c1-22(2)6-5-11-7-15-16(29-9-28-15)8-13(11)19(24)18(23)12-3-4-14-20(30-10-27-14)17(12)21(25)26/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,25,26) |
| Smiles | CN(C)CCC1=CC2=C(C=C1C(=O)C(=O)C3=C(C4=C(C=C3)OCO4)C(=O)O)OCO2 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sabia Schumanniana (Plant) Rel Props:Source_db:cmaup_ingredients