(9R)-9-[(4-hydroxyphenyl)methyl]-9,10-dihydro-5H-[1,4]dioxino[2,3-j]phenanthridin-6-one
PubChem CID: 162952513
Connections displayed (default: 10).
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| Topological Polar Surface Area | 67.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 546.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (9R)-9-[(4-hydroxyphenyl)methyl]-9,10-dihydro-5H-[1,4]dioxino[2,3-j]phenanthridin-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C22H17NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XFYYJHYSDXQMAE-OAHLLOKOSA-N |
| Fcsp3 | 0.1363636363636363 |
| Logs | -6.059 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.499 |
| Compound Name | (9R)-9-[(4-hydroxyphenyl)methyl]-9,10-dihydro-5H-[1,4]dioxino[2,3-j]phenanthridin-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 359.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 359.116 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 359.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.508310348148149 |
| Inchi | InChI=1S/C22H17NO4/c24-14-7-5-13(6-8-14)9-15-12-26-20-10-17-16-3-1-2-4-19(16)23-22(25)18(17)11-21(20)27-15/h1-8,10-11,15,24H,9,12H2,(H,23,25)/t15-/m1/s1 |
| Smiles | C1[C@H](OC2=C(O1)C=C3C4=CC=CC=C4NC(=O)C3=C2)CC5=CC=C(C=C5)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Juncea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Atriplex Parvifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Crinum Asiaticum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Crotalaria Crispata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Eupatorium Laevigatum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Haplopappus Deserticola (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Hesperocyparis Arizonica (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Viburnum Lantana (Plant) Rel Props:Source_db:cmaup_ingredients