54678504 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 32 33 34 35 36 37 38 8 8 8 6 6 6 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 1 1 1 1 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 11 11 12 12 13 15 15 16 16 17 18 19 19 20 20 21 21 22 14 18 13 35 14 5 7 10 23 6 24 25 8 26 27 9 11 9 28 29 12 13 14 16 30 17 31 15 18 19 17 32 33 20 21 34 22 36 22 37 38 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 2 1 1 4 5 7 10 23 3 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 32 33 34 35 36 37 38 4.666 4.666 6.3981 6.3981 6.3981 7.2641 7.2641 8.1301 8.1301 5.5321 7.248 9.0401 4.666 5.5321 3.8 8.1461 9.0482 3.8 2.9061 2.9061 2 2 5.8612 6.186 5.7875 7.6626 6.8656 8.7407 8.3422 6.7076 9.5734 8.1437 9.5863 2.9132 4.1291 2.9132 1.4643 1.4643 -1.7154 1.2846 -1.7154 0.2846 1.2846 1.7846 -0.2154 1.2846 0.2846 -0.2154 -1.2569 -0.2222 0.2846 -1.2154 -0.2154 -1.7846 -1.2638 -1.2154 0.3193 -1.75 -0.1946 -1.2362 0.5946 1.8672 1.177 2.2596 2.2596 1.177 1.8672 -1.5607 0.094 -2.4046 -1.5717 0.9392 1.5946 -2.37 0.1175 -1.5482 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 7 7 9 10 10 11 12 13 15 15 16 18 19 20 21 14 18 10 9 11 12 13 14 16 17 15 18 19 17 20 21 22 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 481 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 00000371E07830000000000000000000000000000000000000003060C1000000000000C14000001A00000800000D04809800300E80000600880220D208000208002020000888010608C80C273284311A827A20A5C01108B90788C8F08E80000000001800000000040000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-3-tetralin-1-yl-chromen-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1-benzopyran-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yl)chromen-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yl)chromen-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-oxidanyl-3-(1,2,3,4-tetrahydronaphthalen-1-yl)chromen-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-3-tetralin-1-yl-coumarin InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H16O3/c20-18-15-9-3-4-11-16(15)22-19(21)17(18)14-10-5-7-12-6-1-2-8-13(12)14/h1-4,6,8-9,11,14,20H,5,7,10H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ULSLJYXHZDTLQK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 292.109944368 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H16O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 292.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CC(C2=CC=CC=C2C1)C3=C(C4=CC=CC=C4OC3=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CC(C2=CC=CC=C2C1)C3=C(C4=CC=CC=C4OC3=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 46.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 292.109944368 22 1 0 1 0 0 0 0 1 -1