N1I
Summary
| Name: | 3-[5-(3,5-dichlorophenyl)-2H-tetrazol-2-yl]propanoic acid |
| Formula: | C10 H8 Cl2 N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 287.102 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-[5-(3,5-dichlorophenyl)-2H-tetrazol-2-yl]propanoic acid |
| OpenEye OEToolkits | 2.0.7 | 3-[5-[3,5-bis(chloranyl)phenyl]-1,2,3,4-tetrazol-2-yl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC(=O)CCn1nc(nn1)c1cc(Cl)cc(Cl)c1 |
| InChI | InChI | 1.06 | InChI=1S/C10H8Cl2N4O2/c11-7-3-6(4-8(12)5-7)10-13-15-16(14-10)2-1-9(17)18/h3-5H,1-2H2,(H,17,18) |
| InChIKey | InChI | 1.06 | YMGWXPAFPWBSIZ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CCn1nnc(n1)c2cc(Cl)cc(Cl)c2 |
| SMILES | CACTVS | 3.385 | OC(=O)CCn1nnc(n1)c2cc(Cl)cc(Cl)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1c(cc(cc1Cl)Cl)c2nnn(n2)CCC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1c(cc(cc1Cl)Cl)c2nnn(n2)CCC(=O)O |
