18-Methoxy-13-methyl-11-oxo-5,7-dioxa-13-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,12,14,16,18-octaen-19-olate
PubChem CID: 5319999
Connections displayed (default: 10).
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| Topological Polar Surface Area | 71.7 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 556.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 18-methoxy-13-methyl-11-oxo-5,7-dioxa-13-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,12,14,16,18-octaen-19-olate |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Molecular Formula | C19H13NO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QOWCORXRCGDPJH-UHFFFAOYSA-N |
| Fcsp3 | 0.1578947368421052 |
| Logs | -0.634 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.792 |
| Compound Name | 18-Methoxy-13-methyl-11-oxo-5,7-dioxa-13-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,12,14,16,18-octaen-19-olate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 335.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 335.079 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 335.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.370653 |
| Inchi | InChI=1S/C19H13NO5/c1-20-4-3-9-5-14(23-2)19(22)16-10-6-12-13(25-8-24-12)7-11(10)18(21)17(20)15(9)16/h3-7H,8H2,1-2H3 |
| Smiles | C[N+]1=C2C3=C(C4=CC5=C(C=C4C2=O)OCO5)C(=C(C=C3C=C1)OC)[O-] |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Elsholtzia Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Nandina Domestica (Plant) Rel Props:Source_db:cmaup_ingredients