A1D98
Summary
| Name: | methyl 4-[(4-ethynylphenyl)amino]-4-oxidanylidene-butanoate |
| Formula: | C13 H13 N O3 |
| Formal charge: | 0 |
| Formula weight: | 231.247 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | methyl 4-[(4-ethynylphenyl)amino]-4-oxidanylidene-butanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C13H13NO3/c1-3-10-4-6-11(7-5-10)14-12(15)8-9-13(16)17-2/h1,4-7H,8-9H2,2H3,(H,14,15) |
| InChIKey | InChI | 1.06 | HMVIXCAGQZCUNY-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)CCC(=O)Nc1ccc(cc1)C#C |
| SMILES | CACTVS | 3.385 | COC(=O)CCC(=O)Nc1ccc(cc1)C#C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COC(=O)CCC(=O)Nc1ccc(cc1)C#C |
| SMILES | OpenEye OEToolkits | 2.0.7 | COC(=O)CCC(=O)Nc1ccc(cc1)C#C |
