54679563 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 39 40 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 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 14 15 15 15 16 16 17 17 18 18 19 11 40 13 13 14 32 5 6 20 21 7 22 23 8 24 25 9 26 27 10 28 29 11 13 15 30 31 12 14 16 17 33 34 35 18 36 19 37 19 38 39 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 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 32 33 34 35 36 37 38 39 40 4.666 6.3981 4.666 8.1301 7.2641 8.9962 6.3981 9.8622 5.5321 10.7282 4.666 3.8 5.5321 3.8 11.5942 2.9061 2.9061 2 2 8.5287 7.7316 6.8656 7.6626 8.5976 9.3947 6.7966 5.9996 10.2607 9.4637 10.3297 11.1267 4.666 11.9042 12.1312 11.2842 2.9132 2.9132 1.4643 1.4643 5.203 1.655 -1.345 -1.345 0.655 0.155 0.155 0.655 0.655 0.155 0.155 0.655 0.155 -0.845 -0.845 0.655 0.6897 -1.3797 0.1758 -0.8658 1.13 1.13 -0.3199 -0.3199 -0.3199 -0.3199 1.13 1.13 1.13 1.13 -0.3199 -0.3199 -1.965 0.1181 0.965 1.1919 1.3096 -1.9996 0.4879 -1.1779 1.965 8 8 8 8 8 8 8 8 8 8 8 3 3 9 9 11 12 12 14 16 17 18 13 14 11 13 12 14 16 17 18 19 19 0 Compound Canonicalized 5 2011.12.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 349 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07A3000000000000000000000000000000000000000304000000000000000810000001E00100800000C0C81980032C082C00200880225525000820000212200088801006CC8082632C0919184700866D401C8D90798C8A08E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-heptyl-4-hydroxy-1H-quinolin-2-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-heptyl-4-hydroxy-1H-quinolin-2-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-heptyl-4-hydroxy-1<I>H</I>-quinolin-2-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-heptyl-4-hydroxy-1H-quinolin-2-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-heptyl-4-oxidanyl-1H-quinolin-2-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-heptyl-4-hydroxy-carbostyril InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H21NO2/c1-2-3-4-5-6-10-13-15(18)12-9-7-8-11-14(12)17-16(13)19/h7-9,11H,2-6,10H2,1H3,(H2,17,18,19) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NPJSBHRVMHKFAJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 259.157228913 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H21NO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 259.34 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCC1=C(C2=CC=CC=C2NC1=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCC1=C(C2=CC=CC=C2NC1=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 49.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 259.157228913 19 0 0 0 0 0 0 0 1 -1