A1EN8
Summary
| Name: | 7-[[4-(fluoranylmethyl)-1,2,3-triazol-1-yl]methyl]-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid |
| Formula: | C13 H13 B F N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 305.069 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 7-[[4-(fluoranylmethyl)-1,2,3-triazol-1-yl]methyl]-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C13H13BFN3O4/c15-5-10-7-18(17-16-10)6-9-2-1-8-3-4-14(21)22-12(8)11(9)13(19)20/h1-2,7,21H,3-6H2,(H,19,20) |
| InChIKey | InChI | 1.06 | VWUFDBKYKCVZPQ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OB1CCc2ccc(Cn3cc(CF)nn3)c(C(O)=O)c2O1 |
| SMILES | CACTVS | 3.385 | OB1CCc2ccc(Cn3cc(CF)nn3)c(C(O)=O)c2O1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | B1(CCc2ccc(c(c2O1)C(=O)O)Cn3cc(nn3)CF)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | B1(CCc2ccc(c(c2O1)C(=O)O)Cn3cc(nn3)CF)O |
