16-Methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(19),2(6),8,12(20),13,16-hexaene-15,18-dione
PubChem CID: 100927181
Connections displayed (default: 10).
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| Topological Polar Surface Area | 73.9 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 734.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 16-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(19),2(6),8,12(20),13,16-hexaene-15,18-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C18H13NO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SKPNHOLSZDWKBD-UHFFFAOYSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -5.12 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.14 |
| Compound Name | 16-Methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(19),2(6),8,12(20),13,16-hexaene-15,18-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 323.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 323.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 323.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.952584800000001 |
| Inchi | InChI=1S/C18H13NO5/c1-22-12-6-11(20)15-9(17(12)21)5-10-14-8(2-3-19-10)4-13-18(16(14)15)24-7-23-13/h2,5-6,19H,3-4,7H2,1H3 |
| Smiles | COC1=CC(=O)C2=C3C4=C(C=C2C1=O)NCC=C4CC5=C3OCO5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Squamosa (Plant) Rel Props:Source_db:cmaup_ingredients