54679752 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 8 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 2 2 3 3 4 5 5 6 6 7 7 7 8 8 8 10 10 11 13 13 14 15 15 16 16 17 17 19 19 20 20 11 12 9 28 14 29 12 18 30 21 31 9 10 12 9 11 13 14 16 15 17 22 19 18 23 20 24 18 25 21 26 21 27 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 2 1 2 1 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 6.0682 6.0682 8.6663 7.8003 2.5381 10.3984 6.9343 5.2022 6.0682 7.8003 5.2022 6.9343 4.3083 8.6663 4.3083 7.8003 3.4022 3.4022 9.5323 8.6663 9.5323 4.3154 4.3154 7.2634 2.8665 10.0693 8.6663 5.5313 9.2033 2 10.3984 -2.0427 0.9573 -1.5427 -2.0427 -2.0668 1.4573 -0.5427 -0.5427 -0.0427 -0.0427 -1.5427 -1.5427 -0.008 -0.5427 -2.0773 0.9573 -0.5219 -1.5635 -0.0427 1.4573 0.9573 0.612 -2.6973 1.2673 -0.2098 -0.3527 2.0773 1.2673 -1.8527 -1.7589 2.0773 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 7 7 8 8 8 10 10 11 13 14 15 16 17 19 20 11 12 9 12 9 11 13 14 16 15 17 19 18 20 18 21 21 0 Compound Canonicalized 5 2011.12.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 459 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703800000000000000000000000000000000000000306080000000000000814000001A00000800000C04809800300E80000600880220D208000208002020000888010608C80C273286351A827A20A5C01508B907CAE8AC8E20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2,4-dihydroxyphenyl)-4,7-dihydroxy-chromen-2-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2,4-dihydroxyphenyl)-4,7-dihydroxy-1-benzopyran-2-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2,4-dihydroxyphenyl)-4,7-dihydroxychromen-2-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2,4-dihydroxyphenyl)-4,7-dihydroxychromen-2-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[2,4-bis(oxidanyl)phenyl]-4,7-bis(oxidanyl)chromen-2-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2,4-dihydroxyphenyl)-4,7-dihydroxy-coumarin InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H10O6/c16-7-1-3-9(11(18)5-7)13-14(19)10-4-2-8(17)6-12(10)21-15(13)20/h1-6,16-19H InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OZOZCKVLUMXFGS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 286.04773803 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H10O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 286.24 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=C(C=C1O)O)C2=C(C3=C(C=C(C=C3)O)OC2=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=C(C=C1O)O)C2=C(C3=C(C=C(C=C3)O)OC2=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 107 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 286.04773803 21 0 0 0 0 0 0 0 1 -1