(3S)-6,7-Dihydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
PubChem CID: 12926159
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| Compound Synonyms | 34312-81-7, (3S)-6,7-Dihydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid, DTXSID20513147, (S)-6,7-Dihydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid, SCHEMBL539462, DTXCID00463954, UIPNPFUNPXYKGP-ZETCQYMHSA-N, (S)-1,2,3,4-tetrahydro-6,7-dihydroxy-3-isoquinolinecarboxylic Acid, (S)-6,7-Dihydroxy-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 89.8 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 258.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | -2.0 |
| Molecular Formula | C10H11NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UIPNPFUNPXYKGP-ZETCQYMHSA-N |
| Fcsp3 | 0.3 |
| Logs | -1.937 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.09 |
| Compound Name | (3S)-6,7-Dihydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 209.069 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 209.069 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 209.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.08184619999999976 |
| Inchi | InChI=1S/C10H11NO4/c12-8-2-5-1-7(10(14)15)11-4-6(5)3-9(8)13/h2-3,7,11-13H,1,4H2,(H,14,15)/t7-/m0/s1 |
| Smiles | C1[C@H](NCC2=CC(=C(C=C21)O)O)C(=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