UQ4
Summary
| Name: | N-(7-nitro-2,1,3-benzoxadiazol-4-yl)-beta-alanine |
| Formula: | C9 H8 N4 O5 |
| Formal charge: | 0 |
| Formula weight: | 252.184 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(7-nitro-2,1,3-benzoxadiazol-4-yl)-beta-alanine |
| OpenEye OEToolkits | 2.0.7 | 3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(=O)(CCNc1c2c(c(cc1)N(=O)=O)non2)O |
| InChI | InChI | 1.03 | InChI=1S/C9H8N4O5/c14-7(15)3-4-10-5-1-2-6(13(16)17)9-8(5)11-18-12-9/h1-2,10H,3-4H2,(H,14,15) |
| InChIKey | InChI | 1.03 | MWTXZSDNHVFODA-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CCNc1ccc(c2nonc12)[N](=O)=O |
| SMILES | CACTVS | 3.385 | OC(=O)CCNc1ccc(c2nonc12)[N](=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c2c(c1NCCC(=O)O)non2)N(=O)=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c2c(c1NCCC(=O)O)non2)N(=O)=O |
