11230748 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 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 19 20 12 30 18 4 6 21 5 11 7 10 8 9 8 19 22 14 15 12 23 13 24 13 25 16 26 17 27 18 28 18 29 20 31 1 1 2 1 1 1 2 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 3 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 2.5381 10.3984 6.0682 5.2022 5.2022 6.9343 6.0682 6.9343 7.8003 4.3083 4.3083 3.4022 3.4022 8.6663 7.8003 9.5323 8.6663 9.5323 6.0682 6.0682 6.0682 7.4712 4.3154 4.3154 2.8665 8.6663 7.2634 10.0693 8.6663 2 6.0682 0.4642 -3.06 -1.56 -1.06 -0.06 -1.06 0.44 -0.06 -1.56 0.4747 -1.5947 -0.0392 -1.0808 -1.06 -2.56 -1.56 -3.06 -2.56 1.44 2.44 -2.18 0.25 1.0946 -2.2146 -1.3929 -0.44 -2.87 -1.25 -3.68 0.1562 3.06 8 8 8 8 8 8 4 4 5 10 11 12 5 11 10 12 13 13 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 594 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07A3000000000000000000000000000000000000000304080000000000000810000001E00100800000C0C81980030C682C00200C81AA4524008820000212200088800066CC8082622C2919384700864D011C8D987B0C0B00E00400100000200000080020000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(4-ethynyl-6-hydroxy-1H-quinolin-2-ylidene)cyclohexa-2,5-dien-1-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(4-ethynyl-6-hydroxy-1H-quinolin-2-ylidene)-1-cyclohexa-2,5-dienone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(4-ethynyl-6-hydroxy-1<I>H</I>-quinolin-2-ylidene)cyclohexa-2,5-dien-1-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(4-ethynyl-6-hydroxy-1H-quinolin-2-ylidene)cyclohexa-2,5-dien-1-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(4-ethynyl-6-oxidanyl-1H-quinolin-2-ylidene)cyclohexa-2,5-dien-1-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(4-ethynyl-6-hydroxy-1H-quinolin-2-ylidene)cyclohexa-2,5-dien-1-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H11NO2/c1-2-11-9-17(12-3-5-13(19)6-4-12)18-16-8-7-14(20)10-15(11)16/h1,3-10,18,20H InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ICHYWLKAVKVIFH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 261.078978594 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H11NO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 261.27 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C#CC1=CC(=C2C=CC(=O)C=C2)NC3=C1C=C(C=C3)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C#CC1=CC(=C2C=CC(=O)C=C2)NC3=C1C=C(C=C3)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 2021.05.07 261.078978594 20 0 0 0 0 0 0 0 1 -1