13309299 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 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 1 1 2 3 3 4 4 4 5 5 6 6 6 7 7 8 9 9 11 11 11 12 12 13 13 13 14 14 8 10 10 15 27 5 6 7 8 9 11 16 17 10 13 12 14 18 19 20 21 15 25 22 23 24 15 26 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 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 26 27 3.732 2 7.2622 3.732 4.5981 3.732 2.866 4.5981 5.492 2.866 2.866 5.492 2 6.3981 6.3981 3.9441 4.3426 5.4848 2.556 2.3291 3.176 1.69 1.4631 2.31 5.4848 6.9338 7.8003 1.7327 1.7327 1.7568 -0.2673 0.2327 -1.2673 0.2327 1.2327 -0.302 1.2327 -1.7673 1.7673 -0.2673 0.2119 1.2535 -1.8499 -1.1597 -0.922 -1.2304 -2.0773 -2.3043 0.2696 -0.5773 -0.8043 2.3873 -0.1002 1.4489 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 5 5 7 8 9 12 14 8 10 5 7 8 9 10 12 14 15 15 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 306 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 4-ethyl-7-hydroxy-3-methyl-chromen-2-one IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 4-ethyl-7-hydroxy-3-methyl-1-benzopyran-2-one IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 4-ethyl-7-hydroxy-3-methylchromen-2-one IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 4-ethyl-3-methyl-7-oxidanyl-chromen-2-one IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 4-ethyl-7-hydroxy-3-methyl-coumarin InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C12H12O3/c1-3-9-7(2)12(14)15-11-6-8(13)4-5-10(9)11/h4-6,13H,3H2,1-2H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 PAHACJPLXMKUPV-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 2011.09.13 204.078644 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C12H12O3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 204.22188 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCC1=C(C(=O)OC2=C1C=CC(=C2)O)C SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCC1=C(C(=O)OC2=C1C=CC(=C2)O)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 2011.09.13 204.078644 15 0 0 0 0 0 0 0 1 9