54688618 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 6 6 6 7 8 8 9 9 10 11 12 13 13 15 16 16 16 7 14 10 15 11 21 14 15 7 8 11 9 12 18 10 17 12 13 19 14 20 16 22 23 24 1 1 1 1 1 1 2 2 2 1 1 1 2 1 2 1 1 2 1 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 3.732 7.2622 3.732 2 8.134 4.5981 4.5981 5.492 5.492 6.3981 3.732 6.3981 2.866 2.866 8.1301 8.9942 5.4848 5.4848 6.9338 2.3291 3.1951 9.3063 9.53 8.6822 1.6377 1.6618 -1.3623 1.6377 0.1652 0.1377 1.1377 -0.397 1.6723 1.1585 -0.3623 0.1169 0.1377 1.1377 1.1652 1.6685 2.2923 -1.017 -0.1952 -0.1723 -1.6723 1.1328 1.9806 2.2042 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 6 7 8 9 10 11 13 7 14 7 8 11 9 12 10 12 13 14 0 Compound Canonicalized 5 2011.12.21 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.12.21 346 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.12.21 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.12.21 1 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.12.21 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.12.21 00000371C0703800000000000000000000000000000000000000304000000000000000810000001A00000800000C04809800320E80000600880220D208000208002020000888000608C80C272284311A827A20A5C01508B90780E02C0E20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2011.12.21 (4-hydroxy-2-oxo-chromen-7-yl) acetate IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2011.12.21 acetic acid (4-hydroxy-2-oxo-1-benzopyran-7-yl) ester IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2011.12.21 (4-hydroxy-2-oxochromen-7-yl) acetate IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2011.12.21 (4-oxidanyl-2-oxidanylidene-chromen-7-yl) ethanoate IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2011.12.21 acetic acid (4-hydroxy-2-keto-chromen-7-yl) ester InChI Standard 1 1.0.4 InChI nist.gov 2011.12.21 InChI=1S/C11H8O5/c1-6(12)15-7-2-3-8-9(13)5-11(14)16-10(8)4-7/h2-5,13H,1H3 InChIKey Standard 1 1.0.4 InChI nist.gov 2011.12.21 MAJNOKUCKPYQDI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.12.21 1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.12.21 220.037173 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.12.21 C11H8O5 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.12.21 220.17822 SMILES Canonical 1 1.7.6 OEChem openeye.com 2011.12.21 CC(=O)OC1=CC2=C(C=C1)C(=CC(=O)O2)O SMILES Isomeric 1 1.7.6 OEChem openeye.com 2011.12.21 CC(=O)OC1=CC2=C(C=C1)C(=CC(=O)O2)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.12.21 72.8 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.12.21 220.037173 16 0 0 0 0 0 0 0 1 3