54705968 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 7 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 11 11 12 12 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 9 35 10 8 10 14 5 9 10 6 22 23 11 24 25 8 9 12 13 17 18 15 26 16 27 28 29 30 16 31 32 19 33 20 34 21 36 21 37 38 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 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 33 34 35 36 37 38 4.666 6.3981 4.666 5.5321 6.3981 7.2641 3.8 3.8 4.666 5.5321 8.1301 2.9061 2.9061 4.666 2 2 8.9962 8.1301 9.8622 8.9962 9.8622 6.7966 5.9996 6.8656 7.6626 2.9132 2.9132 4.046 4.666 5.286 1.4643 1.4643 8.9962 7.5932 5.203 10.3991 8.9962 10.3991 1.75 -1.25 -1.25 0.25 0.75 0.25 0.25 -0.75 0.75 -0.75 0.75 0.7847 -1.2847 -2.25 0.2708 -0.7708 0.25 1.75 0.75 2.25 1.75 1.225 1.225 -0.2249 -0.2249 1.4046 -1.9046 -2.25 -2.87 -2.25 0.5829 -1.0829 -0.37 2.06 2.06 0.44 2.87 2.06 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 7 7 7 8 11 11 12 13 15 17 18 19 20 8 10 9 10 8 9 12 13 17 18 15 16 16 19 20 21 21 0 Compound Canonicalized 5 2011.12.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 423 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07A3000000000000000000000000000000000000000306080000000000000814000001E00000800000C0C81980432C083000200880225525000820000212200088801086CC8082632C0919184700866C601C8D90798C8A08E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-1-methyl-3-(2-phenylethyl)quinolin-2-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-1-methyl-3-(2-phenylethyl)-2-quinolinone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-1-methyl-3-(2-phenylethyl)quinolin-2-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-1-methyl-3-(2-phenylethyl)quinolin-2-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-methyl-4-oxidanyl-3-(2-phenylethyl)quinolin-2-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-1-methyl-3-phenethyl-carbostyril InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H17NO2/c1-19-16-10-6-5-9-14(16)17(20)15(18(19)21)12-11-13-7-3-2-4-8-13/h2-10,20H,11-12H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 AJIYJXURBUBTEJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 279.125928785 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H17NO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 279.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CN1C2=CC=CC=C2C(=C(C1=O)CCC3=CC=CC=C3)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CN1C2=CC=CC=C2C(=C(C1=O)CCC3=CC=CC=C3)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 40.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 279.125928785 21 0 0 0 0 0 0 0 1 -1