70484934 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 6 6 6 7 7 7 8 9 9 10 11 11 12 12 13 13 14 7 8 15 23 15 16 24 16 8 9 12 10 15 17 11 10 19 18 13 20 14 21 14 16 22 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 7 1 10 15 17 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 6.895 9.5331 8.6613 2.5369 3.403 6.001 7.801 6.001 6.895 7.801 5.135 5.135 4.269 4.269 8.6651 3.403 7.7975 8.3368 6.8878 5.135 5.135 3.732 10.0688 2 -0.5399 -0.0328 -1.5294 -0.0053 -1.5053 0.9947 -0.0261 -0.0053 1.5294 1.0156 -0.5053 1.4947 -0.0053 0.9947 -0.5294 -0.5053 -0.6461 1.3276 2.1494 -1.1253 2.1147 1.3047 -0.3448 -0.3153 8 8 3 8 8 8 8 6 6 7 8 11 12 13 8 12 15 11 13 14 14 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 335 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703800000000000000000000000000000000000000304000000000000000810000001A00000800000C14A09802300E80000600880220D208020208002420000888014608C80D263284351E827920A4C0110BB987CAC8308E40000100000800008000020000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2H-chromene-2,7-dicarboxylic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2H-1-benzopyran-2,7-dicarboxylic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2<I>H</I>-chromene-2,7-dicarboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2H-chromene-2,7-dicarboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2H-chromene-2,7-dicarboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2H-chromene-2,7-dicarboxylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C11H8O5/c12-10(13)7-2-1-6-3-4-8(11(14)15)16-9(6)5-7/h1-5,8H,(H,12,13)(H,14,15) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GTLPNVAUBCAHCW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 220.03717335 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C11H8O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 220.18 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC2=C(C=C(C=C2)C(=O)O)OC1C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC2=C(C=C(C=C2)C(=O)O)OC1C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 83.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 220.03717335 16 1 0 1 0 0 0 0 1 -1