24805857 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 9 10 11 12 12 13 13 14 14 14 15 15 18 19 19 20 20 10 17 11 31 16 18 17 18 7 8 12 9 21 22 10 11 14 23 24 13 15 17 25 16 26 27 28 29 16 30 19 20 32 33 34 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 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 25 26 27 28 29 30 31 32 33 34 8.0901 6.3301 4.5981 9.8602 3.732 8.0901 8.0785 7.1962 8.9387 7.1962 6.3301 8.9962 6.3301 8.9271 5.4641 5.4641 8.9962 3.732 2.866 2 7.8598 7.4692 9.1575 9.548 9.5319 6.3301 9.5471 8.92 8.3072 4.9272 5.7932 2.866 2 1.4631 -2.2896 0.7451 -2.2549 -2.2791 -0.7549 -0.2203 0.7797 -0.7549 1.2896 -1.7549 -0.2549 -0.7341 -2.2549 2.2896 -0.7549 -1.7549 -1.7757 -1.7549 -2.2549 -1.7549 1.3598 0.665 0.7095 1.4044 -0.422 -2.8749 2.2968 2.9095 2.2824 -0.4449 1.0551 -2.8749 -1.1349 -2.0649 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 8 8 10 11 12 13 15 10 17 8 12 10 11 13 15 17 16 16 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 440 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703800000000000000000000000000000000000000304000000000000000810000001A00000800000C04809800320E80000600880220D208000208002020000888000608C80C272286311A827A20A5C01508B98780E0AC0E20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (5-hydroxy-2-oxo-4-propyl-chromen-7-yl) prop-2-enoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-propenoic acid (5-hydroxy-2-oxo-4-propyl-1-benzopyran-7-yl) ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (5-hydroxy-2-oxo-4-propylchromen-7-yl) prop-2-enoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (5-hydroxy-2-oxo-4-propylchromen-7-yl) prop-2-enoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (5-oxidanyl-2-oxidanylidene-4-propyl-chromen-7-yl) prop-2-enoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 acrylic acid (5-hydroxy-2-keto-4-propyl-chromen-7-yl) ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H14O5/c1-3-5-9-6-14(18)20-12-8-10(19-13(17)4-2)7-11(16)15(9)12/h4,6-8,16H,2-3,5H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 RSWJLDGAVZEHPD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 274.08412354 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H14O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 274.27 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC1=CC(=O)OC2=CC(=CC(=C12)O)OC(=O)C=C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC1=CC(=O)OC2=CC(=CC(=C12)O)OC(=O)C=C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 72.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 274.08412354 20 0 0 0 0 0 0 0 1 -1