W81
Summary
| Name: | (5R,6R)-6-azaniumyl-5-ethoxycyclohexa-1,3-diene-1-carboxylate |
| Formula: | C9 H13 N O3 |
| Formal charge: | 0 |
| Formula weight: | 183.204 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (5R,6R)-6-azaniumyl-5-ethoxycyclohexa-1,3-diene-1-carboxylate |
| OpenEye OEToolkits | 1.7.6 | (5R,6R)-6-azaniumyl-5-ethoxy-cyclohexa-1,3-diene-1-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(OC1C=CC=C(C(=O)[O-])C1[NH3+])C |
| InChI | InChI | 1.03 | InChI=1S/C9H13NO3/c1-2-13-7-5-3-4-6(8(7)10)9(11)12/h3-5,7-8H,2,10H2,1H3,(H,11,12)/t7-,8-/m1/s1 |
| InChIKey | InChI | 1.03 | UOFNVIJXMFQHDJ-HTQZYQBOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCO[C@@H]1C=CC=C([C@H]1[NH3+])C([O-])=O |
| SMILES | CACTVS | 3.385 | CCO[CH]1C=CC=C([CH]1[NH3+])C([O-])=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCO[C@@H]1C=CC=C([C@H]1[NH3+])C(=O)[O-] |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCOC1C=CC=C(C1[NH3+])C(=O)[O-] |
