4,15-Dihydroxy-14-methoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one
PubChem CID: 71573815
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| Topological Polar Surface Area | 78.8 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 442.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,15-dihydroxy-14-methoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C16H11NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DHCQMPACRKPGAX-UHFFFAOYSA-N |
| Fcsp3 | 0.0625 |
| Logs | -5.351 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.73 |
| Compound Name | 4,15-Dihydroxy-14-methoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 281.069 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 281.069 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 281.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.083888733333334 |
| Inchi | InChI=1S/C16H11NO4/c1-21-12-6-10-13-11(17-16(10)20)4-7-2-3-8(18)5-9(7)14(13)15(12)19/h2-6,18-19H,1H3,(H,17,20) |
| Smiles | COC1=C(C2=C3C=C(C=CC3=CC4=C2C(=C1)C(=O)N4)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Squamosa (Plant) Rel Props:Source_db:cmaup_ingredients