54694337 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 8 8 7 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 2 3 3 3 4 4 5 5 6 6 6 9 9 10 10 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 18 19 7 31 8 4 8 9 5 10 7 11 7 8 12 15 16 13 20 14 21 22 23 24 14 25 26 17 27 18 28 19 29 19 30 32 1 1 2 1 1 1 1 2 1 2 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 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 4.666 6.3981 4.666 3.8 3.8 5.5321 4.666 5.5321 4.666 2.9061 2.9061 6.3981 2 2 3.8 5.5321 3.8 5.5321 4.666 2.9132 2.9132 6.7081 6.935 6.0881 1.4643 1.4643 3.2631 6.069 3.2631 6.069 5.203 4.666 2.845 -0.155 -0.155 0.345 1.345 1.345 1.845 0.345 -1.155 -0.1897 1.8797 1.845 0.3242 1.3658 -1.655 -1.655 -2.655 -2.655 -3.155 -0.8096 2.4996 1.3081 2.155 2.3819 0.0121 1.6779 -1.345 -1.345 -2.965 -2.965 3.155 -3.775 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 5 5 6 6 9 9 10 11 13 15 16 17 18 4 8 5 10 7 11 7 8 15 16 13 14 14 17 18 19 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 396 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 00000371C07A3000000000000000000000000000000000000000306080000000000000814000001E00000800000C0C81980032C083000200880225525000820000212200088801006CC8082662C0919184700866C401C8D90790C0200E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-3-methyl-1-phenyl-quinolin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-3-methyl-1-phenyl-2-quinolinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-3-methyl-1-phenylquinolin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-3-methyl-1-phenylquinolin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methyl-4-oxidanyl-1-phenyl-quinolin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-3-methyl-1-phenyl-carbostyril InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H13NO2/c1-11-15(18)13-9-5-6-10-14(13)17(16(11)19)12-7-3-2-4-8-12/h2-10,18H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PONDTDGZGSMGDN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 251.094628657 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H13NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 251.28 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C2=CC=CC=C2N(C1=O)C3=CC=CC=C3)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C2=CC=CC=C2N(C1=O)C3=CC=CC=C3)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 40.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 251.094628657 19 0 0 0 0 0 0 0 1 3