7P3
Summary
| Name: | 2-[(2-carboxyphenyl)amino]-5-[(5-phosphonopentyl)oxy]benzoic acid |
| Formula: | C19 H22 N O8 P |
| Formal charge: | 0 |
| Formula weight: | 423.354 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-[(2-carboxyphenyl)amino]-5-[(5-phosphonopentyl)oxy]benzoic acid |
| OpenEye OEToolkits | 1.9.2 | 2-[(2-carboxyphenyl)amino]-5-(5-phosphonopentoxy)benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1(C(=O)O)ccccc1Nc2c(cc(cc2)OCCCCCP(O)(O)=O)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C19H22NO8P/c21-18(22)14-6-2-3-7-16(14)20-17-9-8-13(12-15(17)19(23)24)28-10-4-1-5-11-29(25,26)27/h2-3,6-9,12,20H,1,4-5,10-11H2,(H,21,22)(H,23,24)(H2,25,26,27) |
| InChIKey | InChI | 1.03 | HYMLLKWKTLKWNS-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1ccccc1Nc2ccc(OCCCCC[P](O)(O)=O)cc2C(O)=O |
| SMILES | CACTVS | 3.385 | OC(=O)c1ccccc1Nc2ccc(OCCCCC[P](O)(O)=O)cc2C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1ccc(c(c1)C(=O)O)Nc2ccc(cc2C(=O)O)OCCCCCP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc(c(c1)C(=O)O)Nc2ccc(cc2C(=O)O)OCCCCCP(=O)(O)O |
