A1BUQ
Summary
| Name: | 6-chloro-1H-indole-3-carboxylic acid |
| Formula: | C9 H6 Cl N O2 |
| Formal charge: | 0 |
| Formula weight: | 195.602 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 6-chloro-1H-indole-3-carboxylic acid |
| OpenEye OEToolkits | 3.1.0.0 | 6-chloranyl-1~{H}-indole-3-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(O)c1c[NH]c2cc(Cl)ccc21 |
| InChI | InChI | 1.06 | InChI=1S/C9H6ClNO2/c10-5-1-2-6-7(9(12)13)4-11-8(6)3-5/h1-4,11H,(H,12,13) |
| InChIKey | InChI | 1.06 | WHQHEMBHJZAHSB-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1c[nH]c2cc(Cl)ccc12 |
| SMILES | CACTVS | 3.385 | OC(=O)c1c[nH]c2cc(Cl)ccc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1cc2c(cc1Cl)[nH]cc2C(=O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1cc2c(cc1Cl)[nH]cc2C(=O)O |
