33792 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 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 2 2 2 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 12 12 12 13 13 14 14 15 15 16 16 17 3 4 3 5 7 10 8 9 6 18 11 12 9 19 13 14 20 11 21 22 23 24 25 15 26 16 27 17 28 17 29 30 1 2 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 2 1 2 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 5.4641 6.3301 6.3301 4.5981 7.2241 8.1301 5.4641 3.732 4.5981 7.2241 8.1301 8.9942 3.732 2.866 2.866 2 2 7.2169 5.4641 4.0611 7.2169 8.6659 9.3063 9.53 8.6822 4.269 2.866 2.866 1.4631 1.4631 -0.2673 1.2327 0.2327 0.2327 1.7673 1.2535 1.7327 -0.2673 1.2327 -0.302 0.2119 1.7568 -1.2673 0.2327 -1.7673 -0.2673 -1.2673 2.3873 2.3527 1.5427 -0.922 -0.1002 1.2211 2.0689 2.2926 -1.5773 0.8527 -2.3873 0.0427 -1.5773 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 2 3 4 5 6 7 8 8 10 13 14 15 16 3 4 3 5 7 10 9 6 11 9 13 14 11 15 16 17 17 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.04.04 244 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.04.04 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.04.04 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.04.04 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.04.04 00000371C07A00000000000000000000000000000000000000003C6080000000000000B1F400001C00000000000C08811E0032C0F2081000A003246244008280202102200898203064980820E2C09191842008608000C8C8071080C00E08000200000200001000040000040000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.04.04 6-methyl-2-phenyl-quinoline IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.04.04 6-methyl-2-phenylquinoline IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.04.04 6-methyl-2-phenylquinoline IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.04.04 6-methyl-2-phenyl-quinoline IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.04.04 6-methyl-2-phenyl-quinoline InChI Standard 1 1.0.3 InChI nist.gov 2011.04.04 InChI=1S/C16H13N/c1-12-7-9-16-14(11-12)8-10-15(17-16)13-5-3-2-4-6-13/h2-11H,1H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.04.04 NMZURKQNORVXSV-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.04.04 4.3 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 219.104799 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 C16H13N Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 219.28112 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.04.04 CC1=CC2=C(C=C1)N=C(C=C2)C3=CC=CC=C3 SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.04.04 CC1=CC2=C(C=C1)N=C(C=C2)C3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.04.04 12.9 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 219.104799 17 0 0 0 0 0 0 0 1 1