Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | C(C(CCC=2c1ccc(O)cc1OC(C=2)=O)N)(=O)O |
InChI | InChI | 1.03 | InChI=1S/C13H13NO5/c14-10(13(17)18)4-1-7-5-12(16)19-11-6-8(15)2-3-9(7)11/h2-3,5-6,10,15H,1,4,14H2,(H,17,18)/t10-/m0/s1 |
InChIKey | InChI | 1.03 | QEQAKQQRJFWPOR-JTQLQIEISA-N |
SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](CCC1=CC(=O)Oc2cc(O)ccc12)C(O)=O |
SMILES | CACTVS | 3.385 | N[CH](CCC1=CC(=O)Oc2cc(O)ccc12)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc2c(cc1O)OC(=O)C=C2CC[C@@H](C(=O)O)N |
SMILES | OpenEye OEToolkits | 2.0.6 | c1cc2c(cc1O)OC(=O)C=C2CCC(C(=O)O)N |