5281697 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 30 31 8 8 8 8 8 8 6 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 2 2 3 3 4 4 5 6 6 7 7 7 8 9 9 10 11 12 12 13 14 14 15 17 17 18 18 19 19 20 20 8 9 11 28 15 29 16 30 10 21 31 8 10 11 14 12 13 13 15 17 18 22 16 23 16 19 24 20 25 21 26 21 27 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 2 1 1 2 1 1 1 1 2 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 26 27 28 29 30 31 6.029 4.269 2.5369 2.5369 6.0174 10.3914 5.135 5.135 6.935 6.029 4.269 7.7991 6.935 4.269 3.403 3.403 8.6671 7.7953 9.5312 8.6594 9.5273 7.4708 4.269 8.6694 7.2571 10.0693 8.657 3.732 2 2.5369 10.9295 0.9226 -2.1121 -1.1121 0.8879 -2.1467 2.4221 -0.6121 0.3879 0.4087 -1.1467 -1.1121 0.9121 -0.6329 0.8879 -0.6121 0.3879 0.4154 1.9121 0.9188 2.4154 1.9187 -0.945 1.5079 -0.2046 2.22 0.6108 3.0354 -2.4221 -0.8021 1.5079 2.1142 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 7 7 7 8 9 10 11 12 12 14 15 17 18 19 20 8 9 8 10 11 14 13 13 15 17 18 16 16 19 20 21 21 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 439 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 4 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 00000371C0703800000000000000000000000000000000000000306080000000000000814000001A00000800000C048098003006800006008802A05200000208002420000888010688C80D273686351A827961A5E01509B907CAECBCCE21000108000840004200021000108000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 5,6,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 5,6,7-trihydroxy-2-(4-hydroxyphenyl)-1-benzopyran-4-one IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 5,6,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(4-hydroxyphenyl)-5,6,7-tris(oxidanyl)chromen-4-one IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 5,6,7-trihydroxy-2-(4-hydroxyphenyl)chromone InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)11-5-9(17)13-12(21-11)6-10(18)14(19)15(13)20/h1-6,16,18-20H InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 JVXZRQGOGOXCEC-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 1.4 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 286.047738 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C15H10O6 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 286.2363 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O)O)O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 107 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 286.047738 21 0 0 0 0 0 0 0 1 95