4632 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 28 29 8 8 8 6 6 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 2 3 4 4 4 5 6 6 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 17 17 17 9 17 7 26 5 5 7 8 6 12 13 10 11 18 10 11 19 20 14 21 15 22 16 23 16 24 25 27 28 29 1 1 1 1 2 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 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 25 26 27 28 29 4.269 2.5369 3.403 4.269 4.269 5.135 3.403 5.135 4.269 3.403 5.135 6.001 5.135 6.8671 6.001 6.8671 5.135 5.672 2.866 5.672 6.001 4.5981 7.404 6.001 7.404 2 4.825 5.672 5.445 -2.75 0.25 1.75 0.25 1.25 1.75 -0.25 -0.25 -1.75 -1.25 -1.25 1.25 2.75 1.75 3.25 2.75 -3.25 0.06 -1.56 -1.56 0.63 3.06 1.44 3.87 3.06 -0.06 -3.7869 -3.56 -2.7131 8 8 8 8 8 8 8 8 8 8 8 8 4 4 6 6 7 8 9 9 12 13 14 15 7 8 12 13 10 11 10 11 14 15 16 16 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 258 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0703000000000000000000000000000000000000000306000000000000000014000001A00000800000C048098023206800006008802A05200000208002420000888010608C80C273686351A80716025E01508B98788ECECCE20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 (2-hydroxy-4-methoxy-phenyl)-phenyl-methanone IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 (2-hydroxy-4-methoxyphenyl)-phenylmethanone IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 (2-hydroxy-4-methoxyphenyl)-phenylmethanone IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 (4-methoxy-2-oxidanyl-phenyl)-phenyl-methanone IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 (2-hydroxy-4-methoxy-phenyl)-phenyl-methanone InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 DXGLGDHPHMLXJC-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 3.6 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 228.078644 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C14H12O3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 228.24328 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O 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 2011.09.13 228.078644 17 0 0 0 0 0 0 0 1 5