60039336 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 8 8 7 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 2 3 3 3 4 4 4 4 5 5 6 6 6 7 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 8 31 9 7 9 14 5 10 11 17 8 9 7 8 12 13 18 19 20 21 22 23 15 24 16 25 26 27 28 16 29 30 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 4.666 6.3981 4.666 6.3981 5.5321 3.8 3.8 4.666 5.5321 7.2641 6.3981 2.9061 2.9061 4.666 2 2 6.3981 6.9541 7.801 7.5741 7.0181 6.3981 5.7781 2.9132 2.9132 4.046 4.666 5.286 1.4643 1.4643 4.1291 1.845 -1.155 -1.155 0.845 0.345 0.345 -0.655 0.845 -0.655 0.345 1.845 0.8797 -1.1897 -2.155 0.3658 -0.6758 0.225 -0.1919 0.035 0.8819 1.845 2.465 1.845 1.4996 -1.8096 -2.155 -2.775 -2.155 0.6779 -0.9879 2.155 8 8 8 8 8 8 8 8 8 8 8 3 3 5 5 6 6 6 7 12 13 15 7 9 8 9 7 8 12 13 15 16 16 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 333 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0723000000000000000000000000000000000000000304000000000000000810000001E00000800000D0C81980432C083000200880225525000820000212200088801086CC8082632C0919184700866C601C8D90790C0200E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-3-isopropyl-1-methyl-quinolin-2-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-1-methyl-3-propan-2-yl-2-quinolinone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-1-methyl-3-propan-2-ylquinolin-2-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-1-methyl-3-propan-2-ylquinolin-2-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-methyl-4-oxidanyl-3-propan-2-yl-quinolin-2-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-3-isopropyl-1-methyl-carbostyril InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H15NO2/c1-8(2)11-12(15)9-6-4-5-7-10(9)14(3)13(11)16/h4-8,15H,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DQMKYCXKFLKMQM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 217.110278721 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H15NO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 217.26 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C1=C(C2=CC=CC=C2N(C1=O)C)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C1=C(C2=CC=CC=C2N(C1=O)C)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 2021.05.07 217.110278721 16 0 0 0 0 0 0 0 1 -1