5281805 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 6 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 5 5 6 6 6 7 7 8 8 8 9 9 10 12 13 14 14 15 16 17 17 18 18 19 19 20 20 9 18 13 16 12 18 11 21 31 7 10 14 11 16 11 13 17 10 12 22 15 19 15 23 24 25 20 26 27 28 21 29 21 30 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 2 1 1 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 30 31 10.4786 6.0682 10.4786 6.0682 2.5381 7.8003 6.9343 5.2022 9.5323 8.6663 6.0682 9.5323 5.2022 7.8003 8.6663 6.9343 4.3083 11.0622 4.3083 3.4022 3.4022 8.6663 7.2634 8.6663 7.4712 4.3154 11.5231 11.5231 4.3154 2.8665 2 -0.0374 -1.7327 1.5721 1.2673 -1.7568 0.2673 -0.2327 -0.2327 0.2673 -0.2327 0.2673 1.2673 -1.2327 1.2673 1.7673 -1.2327 0.302 0.7673 -1.7673 -0.2119 -1.2535 -0.8527 1.5773 2.3873 -1.5427 0.922 0.3526 1.1821 -2.3873 0.1002 -1.4489 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 6 6 7 7 8 8 8 9 9 12 13 14 17 19 20 13 16 10 14 11 16 11 13 17 10 12 15 19 15 20 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 460 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 00000371C0783800000000000000000000000000000120000000306080000000000048814000001A00000800000C04A09803300E800006008802A05200000208002420000888010688C81D273686351AA0716225E0150EB98788ECFCCE20000108000840004000021000108000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(1,3-benzodioxol-5-yl)-7-hydroxy-chromen-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(1,3-benzodioxol-5-yl)-7-hydroxy-1-benzopyran-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(1,3-benzodioxol-5-yl)-7-hydroxychromen-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(1,3-benzodioxol-5-yl)-7-hydroxychromen-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(1,3-benzodioxol-5-yl)-7-oxidanyl-chromen-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(1,3-benzodioxol-5-yl)-7-hydroxy-chromone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H10O5/c17-10-2-3-11-14(6-10)19-7-12(16(11)18)9-1-4-13-15(5-9)21-8-20-13/h1-7,17H,8H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KNJNBKINYHZUGC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 282.05282342 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H10O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 282.25 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1OC2=C(O1)C=C(C=C2)C3=COC4=C(C3=O)C=CC(=C4)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1OC2=C(O1)C=C(C=C2)C3=COC4=C(C3=O)C=CC(=C4)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 65 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 282.05282342 21 0 0 0 0 0 0 0 1 -1