114829 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 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 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 8 9 9 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 5 10 8 15 30 19 31 6 7 20 8 21 22 11 12 9 10 13 14 17 23 18 24 16 25 15 26 16 27 19 28 19 29 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 5 1 6 7 20 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 6.0682 6.0682 2.5381 10.3984 6.9343 6.9343 7.8003 6.0682 5.2022 5.2022 8.6663 7.8003 4.3083 4.3083 3.4022 3.4022 9.5323 8.6663 9.5323 6.9343 7.5449 7.1463 8.6663 7.2634 4.3154 4.3154 2.8665 10.0693 8.6663 2 10.9353 -0.75 2.25 -0.7742 -2.25 -0.25 0.75 -0.75 1.25 0.75 -0.25 -0.25 -1.75 1.2847 -0.7847 -0.2708 0.7708 -0.75 -2.25 -1.75 -0.87 0.6423 1.3326 0.37 -2.06 1.9046 -1.4046 1.0829 -0.44 -2.87 -0.4662 -1.94 5 8 8 8 8 8 8 8 8 8 8 8 8 5 7 7 9 9 10 11 12 13 14 15 17 18 7 11 12 10 13 14 17 18 16 15 16 19 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 335 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0703800000000000000000000000000000000000000346080000000000000914000001A00000800000C14A098023006800006008802A05200000208002420000888010608C80C273686351A827960A5E01508B98788ECECCE20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-7-hydroxy-2-(4-hydroxyphenyl)chroman-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-7-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>)-7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-(4-hydroxyphenyl)-7-oxidanyl-2,3-dihydrochromen-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-7-hydroxy-2-(4-hydroxyphenyl)chroman-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-7,14,16-17H,8H2/t14-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FURUXTVZLHCCNA-AWEZNQCLSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 256.07355886 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H12O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 256.25 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1[C@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 66.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 256.07355886 19 1 1 0 0 0 0 0 1 -1