methyl 5-[(E)-1,3-dimethoxy-3-oxoprop-1-enyl]-4-methoxyfuro[2,3-b]pyridine-6-carboxylate
PubChem CID: 9996159
Connections displayed (default: 10).
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| Topological Polar Surface Area | 97.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 478.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 5-[(E)-1,3-dimethoxy-3-oxoprop-1-enyl]-4-methoxyfuro[2,3-b]pyridine-6-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C15H15NO7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XJZTWYOCNSSOKU-VQHVLOKHSA-N |
| Fcsp3 | 0.2666666666666666 |
| Logs | -3.547 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.319 |
| Compound Name | methyl 5-[(E)-1,3-dimethoxy-3-oxoprop-1-enyl]-4-methoxyfuro[2,3-b]pyridine-6-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 321.085 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 321.085 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 321.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.7872322173913044 |
| Inchi | InChI=1S/C15H15NO7/c1-19-9(7-10(17)20-2)11-12(15(18)22-4)16-14-8(5-6-23-14)13(11)21-3/h5-7H,1-4H3/b9-7+ |
| Smiles | COC1=C2C=COC2=NC(=C1/C(=C\C(=O)OC)/OC)C(=O)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cephalotaxus Mannii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Galium Aparine (Plant) Rel Props:Source_db:cmaup_ingredients