8-(1,3-Benzodioxol-4-yl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one
PubChem CID: 127043775
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| Compound Synonyms | CHEMBL3810049, SCHEMBL20788987 |
|---|---|
| Topological Polar Surface Area | 75.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 650.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-(1,3-benzodioxol-4-yl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C19H13NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QPQGJTILLOSEOH-UHFFFAOYSA-N |
| Fcsp3 | 0.2105263157894736 |
| Logs | -5.162 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.609 |
| Compound Name | 8-(1,3-Benzodioxol-4-yl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 351.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 351.074 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 351.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9127852615384624 |
| Inchi | InChI=1S/C19H13NO6/c21-19-17-12(6-22-19)20-11-5-15-14(24-7-25-15)4-10(11)16(17)9-2-1-3-13-18(9)26-8-23-13/h1-5,16,20H,6-8H2 |
| Smiles | C1C2=C(C(C3=CC4=C(C=C3N2)OCO4)C5=C6C(=CC=C5)OCO6)C(=O)O1 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bridelia Ferruginea (Plant) Rel Props:Source_db:cmaup_ingredients