VP0
Summary
| Name: | [(1S)-2-acetyl-1,2,3,4-tetrahydroisoquinolin-1-yl]acetic acid |
| Formula: | C13 H15 N O3 |
| Formal charge: | 0 |
| Formula weight: | 233.263 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [(1S)-2-acetyl-1,2,3,4-tetrahydroisoquinolin-1-yl]acetic acid |
| OpenEye OEToolkits | 2.0.7 | 2-[(1~{S})-2-ethanoyl-3,4-dihydro-1~{H}-isoquinolin-1-yl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CC1c2ccccc2CCN1C(C)=O |
| InChI | InChI | 1.06 | InChI=1S/C13H15NO3/c1-9(15)14-7-6-10-4-2-3-5-11(10)12(14)8-13(16)17/h2-5,12H,6-8H2,1H3,(H,16,17)/t12-/m0/s1 |
| InChIKey | InChI | 1.06 | QZBDYCNMWXWQNV-LBPRGKRZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N1CCc2ccccc2[C@@H]1CC(O)=O |
| SMILES | CACTVS | 3.385 | CC(=O)N1CCc2ccccc2[CH]1CC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)N1CCc2ccccc2[C@@H]1CC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)N1CCc2ccccc2C1CC(=O)O |
