4089075 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 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 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 15 15 15 7 5 14 13 15 14 6 7 16 8 9 10 11 17 12 18 14 19 13 20 13 21 22 23 24 1 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 5 2 6 7 16 3 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 4.8479 2.2788 3.0878 2 3.0878 3.0878 3.8968 2.2218 3.9538 3.5878 2.2218 3.9538 3.0878 2.5878 2.2218 3.8451 1.6848 4.4908 3.9522 1.6848 4.4908 1.9118 1.6848 2.5318 1.3548 1.6639 -2.9239 3.4239 1.0761 0.0761 1.6639 -0.4239 -0.4239 2.6149 -1.4239 -1.4239 -1.9239 2.6149 -3.4239 0.6902 -0.1139 -0.1139 3.1165 -1.7339 -1.7339 -2.887 -3.7339 -3.9609 3 8 8 8 8 8 8 5 6 6 8 9 11 12 16 8 9 11 12 13 13 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 280 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 0 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371C0703000001000000000000000000000000100000000300000000000000000010000001A00400000018C14A09802320E80000400880220D208000208002020000888000608E80C262284311A82302024C01108A91780E0AC0E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 3-bromo-2-(4-methoxyphenyl)-2H-furan-5-one IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 3-bromo-2-(4-methoxyphenyl)-2H-furan-5-one IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 3-bromo-2-(4-methoxyphenyl)-2H-furan-5-one IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 3-bromanyl-2-(4-methoxyphenyl)-2H-furan-5-one IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 3-bromo-2-(4-methoxyphenyl)-2H-furan-5-one InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C11H9BrO3/c1-14-8-4-2-7(3-5-8)11-9(12)6-10(13)15-11/h2-6,11H,1H3 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 ZBZWVGNHJHDIEH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 2.3 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 267.973506 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C11H9BrO3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 269.09136 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 COC1=CC=C(C=C1)C2C(=CC(=O)O2)Br SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 COC1=CC=C(C=C1)C2C(=CC(=O)O2)Br Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 35.5 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 267.973506 15 1 0 1 0 0 0 0 1 1