| SpectraBase Compound ID | CubbTIb0GJ9 |
|---|---|
| InChI | InChI=1S/C11H11N3O4/c12-9(11(15)16)3-6-5-13-10-2-1-7(14(17)18)4-8(6)10/h1-2,4-5,9,13H,3,12H2,(H,15,16)/t9-/m0/s1 |
| InChIKey | XKDUODGOACYEEU-VIFPVBQESA-N |
| Mol Weight | 249.23 g/mol |
| Molecular Formula | C11H11N3O4 |
| Exact Mass | 249.074956 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 4RgeDGGoZZ9 |
|---|---|
| Name | (2S)-2-Amino-3-(5-nitro-1H-indol-3-yl)propanoic acid |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 249.074955842 u |
| Formula | C11H11N3O4 |
| InChI | InChI=1S/C11H11N3O4/c12-9(11(15)16)3-6-5-13-10-2-1-7(14(17)18)4-8(6)10/h1-2,4-5,9,13H,3,12H2,(H,15,16)/t9-/m0/s1 |
| InChIKey | XKDUODGOACYEEU-VIFPVBQESA-N |
| Molecular Weight | 249.226 g/mol |
| SMILES | C([C@@](N)(CC1=CNC2=CC=C(C=C12)N(=O)=O)[H])(=O)O |