O-(4-Hydroxybenzoyl)tropine, O-methyl-
PubChem CID: 5316307
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| Compound Synonyms | JOROTINCCHPFDK-UHFFFAOYSA-N, FS-6685, O-(4-Hydroxybenzoyl)tropine, O-methyl- |
|---|---|
| Topological Polar Surface Area | 38.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 338.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-methoxybenzoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C16H21NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JOROTINCCHPFDK-UHFFFAOYSA-N |
| Fcsp3 | 0.5625 |
| Logs | -2.994 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.608 |
| Compound Name | O-(4-Hydroxybenzoyl)tropine, O-methyl- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 275.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 275.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 275.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3699575999999998 |
| Inchi | InChI=1S/C16H21NO3/c1-17-12-5-6-13(17)10-15(9-12)20-16(18)11-3-7-14(19-2)8-4-11/h3-4,7-8,12-13,15H,5-6,9-10H2,1-2H3 |
| Smiles | CN1C2CCC1CC(C2)OC(=O)C3=CC=C(C=C3)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Datura Metel (Plant) Rel Props:Source_db:cmaup_ingredients