KWG
Summary
| Name: | 3-(phenylethynyl)-2-(1H-pyrrol-1-yl)benzoic acid |
| Formula: | C19 H13 N O2 |
| Formal charge: | 0 |
| Formula weight: | 287.312 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-(phenylethynyl)-2-(1H-pyrrol-1-yl)benzoic acid |
| OpenEye OEToolkits | 2.0.7 | 3-(2-phenylethynyl)-2-pyrrol-1-yl-benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c3c(C#Cc1cccc(C(O)=O)c1n2cccc2)cccc3 |
| InChI | InChI | 1.03 | InChI=1S/C19H13NO2/c21-19(22)17-10-6-9-16(18(17)20-13-4-5-14-20)12-11-15-7-2-1-3-8-15/h1-10,13-14H,(H,21,22) |
| InChIKey | InChI | 1.03 | HJQNYWHFUNEICK-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1cccc(C#Cc2ccccc2)c1n3cccc3 |
| SMILES | CACTVS | 3.385 | OC(=O)c1cccc(C#Cc2ccccc2)c1n3cccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)C#Cc2cccc(c2n3cccc3)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)C#Cc2cccc(c2n3cccc3)C(=O)O |
