methyl (6R,7S)-6-hydroxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxylate
PubChem CID: 5318524
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| Topological Polar Surface Area | 59.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 256.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl (6R,7S)-6-hydroxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C11H13NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MJGLQDXKEOEIFB-QUBYGPBYSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -1.668 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.9 |
| Compound Name | methyl (6R,7S)-6-hydroxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 207.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 207.09 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 207.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7361197999999998 |
| Inchi | InChI=1S/C11H13NO3/c1-6-8-4-12-5-9(11(14)15-2)7(8)3-10(6)13/h4-6,10,13H,3H2,1-2H3/t6-,10+/m0/s1 |
| Smiles | C[C@@H]1[C@@H](CC2=C(C=NC=C12)C(=O)OC)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Calamus (Plant) Rel Props:Source_db:cmaup_ingredients