5715311 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 8 8 8 8 8 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 6 7 7 8 9 10 10 11 11 12 12 14 14 14 8 15 9 22 13 23 15 24 25 7 8 9 11 14 10 12 13 16 15 17 13 18 19 20 21 1 1 1 1 1 1 2 1 1 1 1 2 2 1 2 1 1 1 1 1 2 1 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 3.492 1.732 0 5.2622 2.6311 2.5981 3.492 2.5981 1.732 1.732 4.3981 0.866 0.866 3.4804 4.3981 1.732 4.9338 0.3291 2.8605 3.4733 4.1004 1.1951 0 3.168 2.0942 3.6892 0.6546 3.6546 3.6787 6.3023 2.1546 1.6199 3.1546 1.6546 3.6546 2.1337 2.1546 3.1546 0.62 3.1754 4.2745 1.8217 1.8446 0.6271 0 0.6128 0.3446 4.2745 6.6123 6.6123 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 6 7 8 9 10 11 12 8 15 7 8 9 11 10 12 13 15 13 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 284 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.408 Cactvs xemistry.com 2012.11.26 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.408 Cactvs xemistry.com 2012.11.26 3 Count Rotatable Bond 5 E_NROTBONDS 3.408 Cactvs xemistry.com 2012.11.26 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 00000371C0703800000000000000000000000000000000000000304000000000000000810000001A00000800000C04809800320E80000600880220D208000208002020000088000608C80C272286311A827A20A5C01508B90780E0AC0E20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 5,7-dihydroxy-4-methyl-chromen-2-one;hydrate IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 5,7-dihydroxy-4-methyl-1-benzopyran-2-one;hydrate IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 5,7-dihydroxy-4-methylchromen-2-one;hydrate IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 4-methyl-5,7-bis(oxidanyl)chromen-2-one;hydrate IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 5,7-dihydroxy-4-methyl-coumarin;hydrate InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/C10H8O4.H2O/c1-5-2-9(13)14-8-4-6(11)3-7(12)10(5)8;/h2-4,11-12H,1H3;1H2 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 AQTDJADBJOGPHB-UHFFFAOYSA-N Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 210.052823 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C10H10O5 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 210.1834 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 CC1=CC(=O)OC2=CC(=CC(=C12)O)O.O SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 CC1=CC(=O)OC2=CC(=CC(=C12)O)O.O Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 67.8 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 210.052823 15 0 0 0 0 0 0 0 2 33