(S)-6,7-dihydroxy-1,1-dimethyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
PubChem CID: 13406893
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| Compound Synonyms | (S)-6,7-dihydroxy-1,1-dimethyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid, 796881-85-1, (3S)-6,7-dihydroxy-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carboxylic acid, SCHEMBL17601713 |
|---|---|
| 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)-6,7-dihydroxy-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carboxylic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | -1.4 |
| Is Pains | True |
| Molecular Formula | C12H15NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FFRYJJHJNRQBMO-QMMMGPOBSA-N |
| Fcsp3 | 0.4166666666666667 |
| Rotatable Bond Count | 1.0 |
| Compound Name | (S)-6,7-dihydroxy-1,1-dimethyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 237.1 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| 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)7-5-10(15)9(14)4-6(7)3-8(13-12)11(16)17/h4-5,8,13-15H,3H2,1-2H3,(H,16,17)/t8-/m0/s1 |
| Smiles | CC1(C2=CC(=C(C=C2C[C@H](N1)C(=O)O)O)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mucuna Pruriens (Plant) Rel Props:Source_db:cmaup_ingredients