54696335 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 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 2 3 3 3 4 4 4 5 5 5 6 8 8 8 10 10 11 11 12 12 13 13 14 15 15 16 16 16 7 25 9 6 9 19 7 8 9 6 7 10 11 12 17 18 13 20 14 21 15 22 14 23 24 16 26 27 28 29 1 1 2 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 12 8 22 15 26 16 2 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 4.666 6.3981 4.666 5.5321 3.8 3.8 4.666 6.3981 5.5321 2.9061 2.9061 7.2641 2 2 8.1301 8.9962 6.7966 5.9996 4.666 2.9132 2.9132 7.2641 1.4643 1.4643 5.203 8.1301 8.6862 9.5331 9.3062 1.655 -1.345 -1.345 0.155 0.155 -0.845 0.655 0.655 -0.845 0.6897 -1.3797 0.155 0.1758 -0.8658 0.655 0.155 1.13 1.13 -1.965 1.3096 -1.9996 -0.465 0.4879 -1.1779 1.965 1.275 -0.3819 -0.155 0.6919 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 5 5 5 6 10 11 13 6 9 7 9 6 7 10 11 13 14 14 0 Compound Canonicalized 5 2011.12.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 344 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 3-[(E)-but-2-enyl]-4-hydroxy-1H-quinolin-2-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(E)-but-2-enyl]-4-hydroxy-1H-quinolin-2-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(<I>E</I>)-but-2-enyl]-4-hydroxy-1<I>H</I>-quinolin-2-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(E)-but-2-enyl]-4-hydroxy-1H-quinolin-2-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(E)-but-2-enyl]-4-oxidanyl-1H-quinolin-2-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(E)-but-2-enyl]-4-hydroxy-carbostyril InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H13NO2/c1-2-3-6-10-12(15)9-7-4-5-8-11(9)14-13(10)16/h2-5,7-8H,6H2,1H3,(H2,14,15,16)/b3-2+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 LKGIFQYMKVSAAN-NSCUHMNNSA-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 2021.05.07 215.094628657 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H13NO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 215.25 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC=CCC1=C(C2=CC=CC=C2NC1=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C/C=C/CC1=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 2021.05.07 215.094628657 16 0 0 0 1 1 0 0 1 -1