54680431 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 29 8 4 8 12 5 10 7 11 7 8 9 15 16 13 20 14 21 22 23 24 14 25 26 17 27 18 28 19 30 19 31 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 6.3981 2.9061 2.9061 4.666 2 2 6.3981 7.2641 7.2641 8.1301 8.1301 2.9132 2.9132 4.046 4.666 5.286 1.4643 1.4643 5.8612 7.2641 4.1291 7.2641 8.6671 8.6671 1.75 -1.25 -1.25 -0.75 0.25 0.25 0.75 -0.75 0.75 -1.2847 0.7847 -2.25 -0.7708 0.2708 1.75 0.25 2.25 0.75 1.75 -1.9046 1.4046 -2.25 -2.87 -2.25 -1.0829 0.5829 2.06 -0.37 2.06 2.87 0.44 2.06 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 00000371C07A3000000000000000000000000000000000000000306080000000000000814000001E00000800000C0C81980432C083000200880225525000820000212200088801086CC8082632C0959184700866C601C8D90798C8A08E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-1-methyl-3-phenyl-quinolin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-1-methyl-3-phenyl-2-quinolinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-1-methyl-3-phenylquinolin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-1-methyl-3-phenylquinolin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methyl-4-oxidanyl-3-phenyl-quinolin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-1-methyl-3-phenyl-carbostyril InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H13NO2/c1-17-13-10-6-5-9-12(13)15(18)14(16(17)19)11-7-3-2-4-8-11/h2-10,18H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CLKIYIWKKBDFBS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.5 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 CN1C2=CC=CC=C2C(=C(C1=O)C3=CC=CC=C3)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C2=CC=CC=C2C(=C(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 -1