5281708 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 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 3 3 4 4 5 5 5 6 6 6 7 9 9 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 7 10 8 15 28 19 29 7 8 11 8 9 10 12 13 14 20 16 21 15 22 17 23 18 24 16 25 19 26 19 27 1 1 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 2 1 2 1 1 1 2 1 1 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 6.8671 6.8671 10.3972 2.5369 7.7331 6.001 7.7331 6.8671 5.135 6.001 8.627 8.627 4.269 5.135 9.5331 9.5331 3.403 4.269 3.403 5.4641 8.6199 8.6199 4.269 5.672 10.0688 2.866 4.269 10.9353 2 1.7327 -1.2673 1.7568 -1.7673 0.2327 0.2327 1.2327 -0.2673 -0.2673 1.2327 -0.302 1.7673 0.2327 -1.2673 1.2535 0.2119 -0.2673 -1.7673 -1.2673 1.5427 -0.922 2.3873 0.8527 -1.5773 -0.1002 0.0427 -2.3873 1.4489 -1.4573 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 5 6 6 7 9 9 11 12 13 14 15 17 18 7 10 7 8 11 8 10 12 13 14 16 15 17 18 16 19 19 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 382 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 2 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 00000371C0703800000000000000000000000000000000000000306080000000000000814000001A00000800000C04A098023006800006008802A05200000208002420000888010608C80C273686351A80716025E01508B98788ECFCCE20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 7-hydroxy-3-(4-hydroxyphenyl)-1-benzopyran-4-one IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 3-(4-hydroxyphenyl)-7-oxidanyl-chromen-4-one IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 7-hydroxy-3-(4-hydroxyphenyl)chromone InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 ZQSIJRDFPHDXIC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2.5 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 254.057909 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C15H10O4 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 254.2375 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 66.8 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 254.057909 19 0 0 0 0 0 0 0 1 10