(1S)-1-([1,3]dioxolo[4,5-j]phenanthridin-4-yl)ethane-1,2-diol
PubChem CID: 162893675
Connections displayed (default: 10).
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| Topological Polar Surface Area | 71.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 379.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (1S)-1-([1,3]dioxolo[4,5-j]phenanthridin-4-yl)ethane-1,2-diol |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C16H13NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YMXGETAKQNEFRX-CYBMUJFWSA-N |
| Fcsp3 | 0.1875 |
| Logs | -4.023 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.221 |
| Compound Name | (1S)-1-([1,3]dioxolo[4,5-j]phenanthridin-4-yl)ethane-1,2-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 283.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 283.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 283.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.041287933333333 |
| Inchi | InChI=1S/C16H13NO4/c18-7-13(19)11-3-1-2-10-12-5-15-14(20-8-21-15)4-9(12)6-17-16(10)11/h1-6,13,18-19H,7-8H2/t13-/m1/s1 |
| Smiles | C1OC2=C(O1)C=C3C4=C(C(=CC=C4)[C@@H](CO)O)N=CC3=C2 |
| Nring | 4.0 |
| 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