44887548 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 9 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 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 9 10 10 11 12 12 13 14 15 15 16 16 17 18 18 19 19 20 14 13 33 5 6 23 8 11 10 21 22 9 11 8 9 12 13 24 14 15 25 16 26 17 18 19 27 17 28 29 20 30 20 31 32 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 2 2 1 1 1 1 1 1 1 2 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 8.9962 2.9176 6.3981 4.666 7.2641 5.5321 3.8 3.8 4.666 8.1301 5.5321 2.9061 2.9061 8.9962 8.1301 2 2 9.8622 8.9962 9.8622 6.8656 7.6626 6.3981 4.666 6.069 2.9132 7.5932 1.4643 1.4643 10.3991 8.9962 10.3991 2.3843 -0.5746 -2.1092 0.9254 -1.0746 0.4254 0.4254 0.4254 -0.5746 0.9254 0.9254 -0.5746 0.9601 -1.1093 0.4254 1.9254 0.4462 -0.5954 0.9254 2.4254 1.9254 -0.0496 -0.0496 1.5454 1.5454 -0.8846 1.58 2.2354 0.7583 -0.9075 0.6154 3.0454 2.2354 -2.4254 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 6 6 7 7 7 8 10 10 12 13 14 15 16 18 19 8 11 9 11 8 9 12 13 14 15 16 17 18 19 17 20 20 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 315 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B21000000000000000000000000000000000000003C6080000000000000B1F400001F00100800000C0CC19E0C3CC6F2C81200A0033467440482802031722008D8A02F7C980A66E2D2919394700864D011D8D80790D0B30E00000100000210000000020000042000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(2-fluorophenyl)methylamino]quinolin-8-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(2-fluorophenyl)methylamino]-8-quinolinol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(2-fluorophenyl)methylamino]quinolin-8-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(2-fluorophenyl)methylamino]quinolin-8-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(2-fluorophenyl)methylamino]quinolin-8-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(2-fluorobenzyl)amino]quinolin-8-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H13FN2O/c17-14-6-2-1-4-12(14)9-18-13-8-11-5-3-7-15(20)16(11)19-10-13/h1-8,10,18,20H,9H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XNUWIVAVXNCJSI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 268.10119120 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H13FN2O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 268.28 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C(=C1)CNC2=CN=C3C(=C2)C=CC=C3O)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C(=C1)CNC2=CN=C3C(=C2)C=CC=C3O)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 45.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 268.10119120 20 0 0 0 0 0 0 0 1 -1