54676429 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 17 8 8 8 8 7 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 2 2 3 3 4 4 5 6 6 7 7 7 7 8 8 9 9 10 11 12 12 13 14 14 15 15 16 19 19 20 20 21 21 22 22 23 24 24 25 17 16 18 10 36 11 37 18 13 25 8 9 26 27 10 14 11 18 13 12 16 19 15 17 28 17 20 21 22 29 24 30 23 31 23 32 33 25 34 35 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 2 1 2 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 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 32 33 34 35 36 37 8.1301 4.666 8.1301 4.666 6.3981 9.8901 6.3981 7.2641 5.5321 8.1301 4.666 3.8 8.9962 7.2641 8.9962 3.8 8.1301 5.5321 2.9061 9.8901 2.9061 2 2 10.7962 10.7962 5.9996 6.7966 6.7272 2.9132 9.8829 2.9132 1.4643 1.4643 11.3319 11.3319 8.6671 4.1291 2.155 1.155 -1.845 -1.845 1.155 -0.8797 -0.845 -0.345 -0.345 -0.845 -0.845 -0.345 -0.345 0.655 0.655 0.655 1.155 0.655 -0.8797 1.1897 1.1897 -0.3658 0.6758 0.6758 -0.3658 -1.32 -1.32 0.965 -1.4996 1.8096 1.8096 -0.6779 0.9879 0.9879 -0.6779 -2.155 -2.155 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 6 6 8 8 9 9 10 11 12 12 13 14 15 15 16 19 20 21 22 24 16 18 13 25 10 14 11 18 13 12 16 19 15 17 17 20 21 22 24 23 23 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 566 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07A38000400000000000000000000000000000000003C6081000000000000B1F400001E02000800000C0EC19E243CCEF2081600A80334F74C0482882031672008D8213F6ED80E27F2D7B39B867A28E5C011D8F90798ECFCCE40200160020B1000804002C004162000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(5-chloro-8-hydroxy-7-quinolyl)methyl]-4-hydroxy-chromen-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(5-chloro-8-hydroxy-7-quinolinyl)methyl]-4-hydroxy-1-benzopyran-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]-4-hydroxychromen-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]-4-hydroxychromen-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(5-chloranyl-8-oxidanyl-quinolin-7-yl)methyl]-4-oxidanyl-chromen-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(5-chloro-8-hydroxy-7-quinolyl)methyl]-4-hydroxy-coumarin InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H12ClNO4/c20-14-9-10(17(22)16-11(14)5-3-7-21-16)8-13-18(23)12-4-1-2-6-15(12)25-19(13)24/h1-7,9,22-23H,8H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UQBQPUZGMONRLE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 353.0454856 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H12ClNO4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 353.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)C(=C(C(=O)O2)CC3=CC(=C4C=CC=NC4=C3O)Cl)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)C(=C(C(=O)O2)CC3=CC(=C4C=CC=NC4=C3O)Cl)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 79.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 353.0454856 25 0 0 0 0 0 0 0 1 -1