OG9
Summary
| Name: | (pyren-1-yl)acetic acid |
| Formula: | C18 H12 O2 |
| Formal charge: | 0 |
| Formula weight: | 260.287 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (pyren-1-yl)acetic acid |
| OpenEye OEToolkits | 2.0.7 | 2-pyren-1-ylethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)Cc1ccc2ccc3cccc4ccc1c2c34 |
| InChI | InChI | 1.03 | InChI=1S/C18H12O2/c19-16(20)10-14-7-6-13-5-4-11-2-1-3-12-8-9-15(14)18(13)17(11)12/h1-9H,10H2,(H,19,20) |
| InChIKey | InChI | 1.03 | SDJCLYBBPUHKCD-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)Cc1ccc2ccc3cccc4ccc1c2c34 |
| SMILES | CACTVS | 3.385 | OC(=O)Cc1ccc2ccc3cccc4ccc1c2c34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2ccc3ccc(c4c3c2c(c1)cc4)CC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2ccc3ccc(c4c3c2c(c1)cc4)CC(=O)O |
