4IC
Summary
| Name: | (3E)-4-(1H-imidazol-4-yl)but-3-enoic acid |
| Formula: | C7 H8 N2 O2 |
| Formal charge: | 0 |
| Formula weight: | 152.151 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3E)-4-(1H-imidazol-4-yl)but-3-enoic acid |
| OpenEye OEToolkits | 1.7.6 | (E)-4-(1H-imidazol-4-yl)but-3-enoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C/C=C/c1ncnc1 |
| InChI | InChI | 1.03 | InChI=1S/C7H8N2O2/c10-7(11)3-1-2-6-4-8-5-9-6/h1-2,4-5H,3H2,(H,8,9)(H,10,11)/b2-1+ |
| InChIKey | InChI | 1.03 | KGQDUHSSIRUHKI-OWOJBTEDSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | OC(=O)C\C=C\c1c[nH]cn1 |
| SMILES | CACTVS | 3.370 | OC(=O)CC=Cc1c[nH]cn1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1c(nc[nH]1)/C=C/CC(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1c(nc[nH]1)C=CCC(=O)O |
