A1D5K
Summary
| Name: | 2-[(3-chlorophenyl)methyl]-4-oxidanylidene-3~{H}-quinazoline-7-carboxylic acid |
| Formula: | C16 H11 Cl N2 O3 |
| Formal charge: | 0 |
| Formula weight: | 314.723 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-[(3-chlorophenyl)methyl]-4-oxidanylidene-3~{H}-quinazoline-7-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C16H11ClN2O3/c17-11-3-1-2-9(6-11)7-14-18-13-8-10(16(21)22)4-5-12(13)15(20)19-14/h1-6,8H,7H2,(H,21,22)(H,18,19,20) |
| InChIKey | InChI | 1.06 | ZKCXRRXBYVUYSJ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1ccc2C(=O)NC(=Nc2c1)Cc3cccc(Cl)c3 |
| SMILES | CACTVS | 3.385 | OC(=O)c1ccc2C(=O)NC(=Nc2c1)Cc3cccc(Cl)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)Cl)CC2=Nc3cc(ccc3C(=O)N2)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)Cl)CC2=Nc3cc(ccc3C(=O)N2)C(=O)O |
