(12R)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-10-one
PubChem CID: 163086408
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 47.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 453.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (12R)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-10-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C17H13NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MSCYPDAELCIJKB-GFCCVEGCSA-N |
| Fcsp3 | 0.2352941176470588 |
| Logs | -4.75 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.6 |
| Compound Name | (12R)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-10-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 279.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 279.09 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 279.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5946861428571424 |
| Inchi | InChI=1S/C17H13NO3/c19-14-7-10-6-13-17(21-8-20-13)16-11-4-2-1-3-9(11)5-12(18-14)15(10)16/h1-4,6,12H,5,7-8H2,(H,18,19)/t12-/m1/s1 |
| Smiles | C1[C@@H]2C3=C(C4=CC=CC=C41)C5=C(C=C3CC(=O)N2)OCO5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anemone Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Chrysosplenium Americanum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Eritrichium Sericeum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Olea Europaea (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Phlogacanthus Tubiflorus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Sabia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Woodsia Manchuriensis (Plant) Rel Props:Source_db:cmaup_ingredients