24787167 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 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 4 4 4 5 5 6 7 7 8 8 9 9 9 10 10 12 12 14 14 15 15 6 11 13 25 11 5 6 8 7 9 10 11 14 12 16 17 18 19 13 20 13 21 15 22 23 24 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 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 4.5981 8.1282 2.866 5.4641 4.5981 5.4641 3.732 6.358 4.5981 6.358 3.732 7.2641 7.2641 2.866 2 6.3509 3.9781 4.5981 5.2181 6.3509 7.7998 2.866 2 1.4631 8.6663 1.4827 1.5068 1.4827 -0.0173 -0.5173 0.9827 -0.0173 -0.552 -1.5173 1.5173 0.9827 -0.0381 1.0035 -0.5173 -0.0173 -1.172 -1.5173 -2.1373 -1.5173 2.1373 -0.3502 -1.1373 0.6027 -0.3273 1.1989 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 4 5 6 7 8 10 12 6 11 5 6 8 7 10 11 12 13 13 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 330 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0703000000000000000000000000000000000000000304000000000000000810000001A00000800000C04809800320E80000600880220D208000208002020000888010608C80C272286311A827A20A5C01508B90780E0AC0E20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 7-hydroxy-4-methyl-3-vinyl-chromen-2-one IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 3-ethenyl-7-hydroxy-4-methyl-1-benzopyran-2-one IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 3-ethenyl-7-hydroxy-4-methylchromen-2-one IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 3-ethenyl-4-methyl-7-oxidanyl-chromen-2-one IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 7-hydroxy-4-methyl-3-vinyl-coumarin InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C12H10O3/c1-3-9-7(2)10-5-4-8(13)6-11(10)15-12(9)14/h3-6,13H,1H2,2H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 MXXUBSOBLJFGHE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2.3 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 202.062994 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C12H10O3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 202.206 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC1=C(C(=O)OC2=C1C=CC(=C2)O)C=C SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC1=C(C(=O)OC2=C1C=CC(=C2)O)C=C Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 46.5 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 202.062994 15 0 0 0 0 0 0 0 1 9