(1S,3S)-6,7-dihydroxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
PubChem CID: 12146808
Connections displayed (default: 10).
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| Topological Polar Surface Area | 89.8 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 283.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,3S)-6,7-dihydroxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | -1.6 |
| Molecular Formula | C11H13NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DMJYNLHZLIZUQE-XNCJUZBTSA-N |
| Fcsp3 | 0.3636363636363636 |
| Logs | -2.061 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.313 |
| Compound Name | (1S,3S)-6,7-dihydroxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 223.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 223.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 223.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.4023136000000002 |
| Inchi | InChI=1S/C11H13NO4/c1-5-7-4-10(14)9(13)3-6(7)2-8(12-5)11(15)16/h3-5,8,12-14H,2H2,1H3,(H,15,16)/t5-,8-/m0/s1 |
| Smiles | C[C@H]1C2=CC(=C(C=C2C[C@H](N1)C(=O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helicteres Isora (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Xanthium Chasei (Plant) Rel Props:Source_db:cmaup_ingredients