(3S)-7,8-dihydroxy-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carboxylic acid
PubChem CID: 12146809
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| Topological Polar Surface Area | 89.8 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 318.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-7,8-dihydroxy-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | -1.4 |
| Molecular Formula | C12H15NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YSTJZXIGARTMCG-ZETCQYMHSA-N |
| Fcsp3 | 0.4166666666666667 |
| Logs | -2.271 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.482 |
| Compound Name | (3S)-7,8-dihydroxy-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 237.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 237.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 237.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.5926574705882353 |
| Inchi | InChI=1S/C12H15NO4/c1-12(2)9-6(3-4-8(14)10(9)15)5-7(13-12)11(16)17/h3-4,7,13-15H,5H2,1-2H3,(H,16,17)/t7-/m0/s1 |
| Smiles | CC1(C2=C(C[C@H](N1)C(=O)O)C=CC(=C2O)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mucuna Pruriens (Plant) Rel Props:Source_db:cmaup_ingredients