E29
Summary
| Name: | (2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoic acid |
| Formula: | C10 H7 Cl N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 250.641 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoic acid |
| OpenEye OEToolkits | 1.7.6 | (E)-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)\C=C\c1cc(Cl)ccc1n2nnnc2 |
| InChI | InChI | 1.03 | InChI=1S/C10H7ClN4O2/c11-8-2-3-9(15-6-12-13-14-15)7(5-8)1-4-10(16)17/h1-6H,(H,16,17)/b4-1+ |
| InChIKey | InChI | 1.03 | GSAATTZBRNUOQM-DAFODLJHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)\C=C\c1cc(Cl)ccc1n2cnnn2 |
| SMILES | CACTVS | 3.385 | OC(=O)C=Cc1cc(Cl)ccc1n2cnnn2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(c(cc1Cl)/C=C/C(=O)O)n2cnnn2 |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(c(cc1Cl)C=CC(=O)O)n2cnnn2 |
