60106677 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 8 7 7 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 1 1 1 2 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 20 20 21 7 5 23 24 25 7 8 26 9 21 6 7 22 11 12 9 13 10 14 18 16 27 17 28 15 29 15 30 31 19 32 19 33 20 34 35 21 36 37 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 5 2 6 7 22 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 32 33 34 35 36 37 3.732 5.4641 5.4641 7.2241 4.5981 3.732 4.5981 5.4641 6.3301 6.3301 2.866 3.732 4.5981 5.4641 4.5981 2 2.866 7.2241 2 8.1301 8.1301 4.5981 6.001 5.1541 5.7741 6.001 2.866 4.269 4.0611 5.4641 4.0611 1.4631 2.866 7.2169 1.4631 8.6659 8.6659 0.2327 -1.7673 0.2327 1.198 -1.2673 -1.7673 -0.2673 1.2327 1.7327 2.7327 -1.2673 -2.7673 1.7327 3.2327 2.7327 -1.7673 -3.2673 3.2673 -2.7673 2.7535 1.7118 -1.8873 -2.0773 -2.3043 -1.2304 -0.0773 -0.6473 -3.0773 1.4227 3.8527 3.0427 -1.4573 -3.8873 3.8873 -3.0773 3.0656 1.3998 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 6 6 8 8 9 10 10 11 12 13 14 16 17 18 20 9 21 2 11 12 9 13 10 14 18 16 17 15 15 19 19 20 21 1 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 354 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B20000000000000000000000000000000000000003C6080000000000000B1F400001E00100000000C28C19E043CC0F2C81000A8033577540082802031122008D8A1B874980860F2C09591942008609400C8C8071888808E00000040000200200000008000040040000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-oxo-1-phenyl-2-(8-quinolylamino)ethyl]ammonium IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-oxo-1-phenyl-2-(8-quinolinylamino)ethyl]ammonium IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-oxo-1-phenyl-2-(quinolin-8-ylamino)ethyl]azanium IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-oxo-1-phenyl-2-(quinolin-8-ylamino)ethyl]azanium IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-oxidanylidene-1-phenyl-2-(quinolin-8-ylamino)ethyl]azanium IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-keto-1-phenyl-2-(8-quinolylamino)ethyl]ammonium InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H15N3O/c18-15(12-6-2-1-3-7-12)17(21)20-14-10-4-8-13-9-5-11-19-16(13)14/h1-11,15H,18H2,(H,20,21)/p+1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FRRFGWGIFMFPMV-UHFFFAOYSA-O Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 278.129337142 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H16N3O+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 278.33 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)C(C(=O)NC2=CC=CC3=C2N=CC=C3)[NH3+] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)C(C(=O)NC2=CC=CC3=C2N=CC=C3)[NH3+] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 69.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 278.129337142 21 1 0 1 0 0 0 0 1 -1