A1ENM
Summary
| Name: | 9-[(4-methylpyrazol-1-yl)methyl]-3,3-bis(oxidanyl)-2,5-dioxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid |
| Formula: | C13 H14 B N2 O6 |
| Formal charge: | -1 |
| Formula weight: | 305.071 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 9-[(4-methylpyrazol-1-yl)methyl]-3,3-bis(oxidanyl)-2,5-dioxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C13H14BN2O6/c1-8-4-15-16(5-8)6-9-2-3-10-12(11(9)13(17)18)22-14(19,20)7-21-10/h2-5,19-20H,6-7H2,1H3,(H,17,18)/q-1 |
| InChIKey | InChI | 1.06 | QNYKHWXDBHIASO-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cnn(Cc2ccc3OC[B-](O)(O)Oc3c2C(O)=O)c1 |
| SMILES | CACTVS | 3.385 | Cc1cnn(Cc2ccc3OC[B-](O)(O)Oc3c2C(O)=O)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [B-]1(COc2ccc(c(c2O1)C(=O)O)Cn3cc(cn3)C)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | [B-]1(COc2ccc(c(c2O1)C(=O)O)Cn3cc(cn3)C)(O)O |
