ethyl 3-[(1S)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl]propanoate
PubChem CID: 96990668
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| Compound Synonyms | CHEMBL4278744 |
|---|---|
| Topological Polar Surface Area | 78.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 310.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | ethyl 3-[(1S)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl]propanoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C14H19NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DEMLUXCVEPUNNW-NSHDSACASA-N |
| Fcsp3 | 0.5 |
| Logs | -1.129 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.319 |
| Compound Name | ethyl 3-[(1S)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl]propanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 265.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 265.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 265.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1446000105263154 |
| Inchi | InChI=1S/C14H19NO4/c1-2-19-14(18)4-3-11-10-8-13(17)12(16)7-9(10)5-6-15-11/h7-8,11,15-17H,2-6H2,1H3/t11-/m0/s1 |
| Smiles | CCOC(=O)CC[C@H]1C2=CC(=C(C=C2CCN1)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Portulaca Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients