644901 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 8 7 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 1 2 2 2 3 3 4 4 4 5 5 6 6 7 8 8 9 10 10 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 9 33 6 12 23 7 14 5 6 8 7 10 20 21 9 11 22 11 13 24 25 15 16 14 26 27 17 28 18 29 19 30 19 31 32 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 2 1 1 2 1 1 2 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 31 32 33 3.732 2.866 5.492 3.732 4.5981 3.732 4.5981 2.866 3.732 5.492 2.866 2.866 6.3981 6.3981 2 3.732 2 3.732 2.866 4.3426 3.9441 2.3291 2.3291 5.4848 2.3291 6.9338 6.9338 1.4631 4.269 1.4631 4.269 2.866 3.1951 -3.595 0.905 -2.6297 -0.595 -1.095 0.405 -2.095 -1.095 -2.595 -0.5603 -2.095 1.905 -1.0742 -2.1158 2.405 2.405 3.405 3.405 3.905 0.2973 0.9876 -0.785 0.595 0.0596 -2.405 -0.7621 -2.4279 2.095 2.095 3.715 3.715 4.525 -3.905 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 5 5 7 8 9 10 12 12 13 15 16 17 18 7 14 5 8 7 10 9 11 11 13 15 16 14 17 18 19 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 278 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07B20000000000000000000000000000000000000003C6080000000000000B1F400001E00100800000C0CC19E043CC6F2C81200A0033467440482802031622008D8A03F6C980A26E2D2919384700864D011D8D80790D0B20EA0000140001210004000028000242000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(anilinomethyl)quinolin-8-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(anilinomethyl)-8-quinolinol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(anilinomethyl)quinolin-8-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(anilinomethyl)quinolin-8-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(phenylazanylmethyl)quinolin-8-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(anilinomethyl)quinolin-8-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H14N2O/c19-15-9-8-12(14-7-4-10-17-16(14)15)11-18-13-5-2-1-3-6-13/h1-10,18-19H,11H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KPZWEHRUSPUFCK-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 250.110613074 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H14N2O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 250.29 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)NCC2=C3C=CC=NC3=C(C=C2)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)NCC2=C3C=CC=NC3=C(C=C2)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 45.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 250.110613074 19 0 0 0 0 0 0 0 1 -1