54688330 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 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 8 10 10 11 11 12 12 13 13 14 14 15 16 16 16 17 17 17 7 32 9 8 9 20 6 7 9 7 8 11 10 18 19 12 13 21 14 22 15 23 16 17 15 24 25 26 27 28 29 30 31 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 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 5.5321 3.8 6.3981 4.666 3.8 5.5321 7.2641 2.9061 2.9061 8.1301 2 2 8.9962 8.1301 6.7966 5.9996 4.666 7.2641 2.9132 2.9132 1.4643 1.4643 8.6862 9.5331 9.3062 8.7501 8.1301 7.5101 5.203 1.655 -1.345 -1.345 0.155 0.155 0.655 0.655 -0.845 -0.845 0.155 0.6897 -1.3797 0.655 0.1758 -0.8658 0.155 1.655 1.13 1.13 -1.965 -0.465 1.3096 -1.9996 0.4879 -1.1779 -0.3819 -0.155 0.6919 1.655 2.275 1.655 1.965 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 5 5 5 8 11 12 14 8 9 7 9 7 8 11 12 14 15 15 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 378 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0723000000000000000000000000000000000000000304000000000000000810000001E00100800000C0C81980032C082C00200880225525000820000212200088801006CC8082632C0919184700866D401C8D90790C0200E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-3-(3-methylbut-2-enyl)-1H-quinolin-2-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-3-(3-methylbut-2-enyl)-1H-quinolin-2-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-3-(3-methylbut-2-enyl)-1<I>H</I>-quinolin-2-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-3-(3-methylbut-2-enyl)-1H-quinolin-2-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(3-methylbut-2-enyl)-4-oxidanyl-1H-quinolin-2-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-3-(3-methylbut-2-enyl)carbostyril InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H15NO2/c1-9(2)7-8-11-13(16)10-5-3-4-6-12(10)15-14(11)17/h3-7H,8H2,1-2H3,(H2,15,16,17) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MRUWSFRZTBISNQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 229.110278721 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H15NO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 229.27 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=CCC1=C(C2=CC=CC=C2NC1=O)O)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=CCC1=C(C2=CC=CC=C2NC1=O)O)C 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 2021.05.07 229.110278721 17 0 0 0 0 0 0 0 1 -1