707
Summary
| Name: | N-(3-bromo-4-methoxybenzoyl)-beta-alanine |
| Formula: | C11 H12 Br N O4 |
| Formal charge: | 0 |
| Formula weight: | 302.121 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(3-bromo-4-methoxybenzoyl)-beta-alanine |
| OpenEye OEToolkits | 1.9.2 | 3-[(3-bromanyl-4-methoxy-phenyl)carbonylamino]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CCNC(c1cc(c(OC)cc1)Br)=O |
| InChI | InChI | 1.03 | InChI=1S/C11H12BrNO4/c1-17-9-3-2-7(6-8(9)12)11(16)13-5-4-10(14)15/h2-3,6H,4-5H2,1H3,(H,13,16)(H,14,15) |
| InChIKey | InChI | 1.03 | QQTLIHUHLCMOMN-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(cc1Br)C(=O)NCCC(O)=O |
| SMILES | CACTVS | 3.385 | COc1ccc(cc1Br)C(=O)NCCC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | COc1ccc(cc1Br)C(=O)NCCC(=O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | COc1ccc(cc1Br)C(=O)NCCC(=O)O |
