56846685 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 9 8 8 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 2 3 3 4 4 4 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 18 18 19 20 20 22 16 17 36 21 37 7 8 27 11 19 7 9 23 24 25 26 10 13 12 14 11 15 16 17 28 19 29 18 30 20 31 22 21 21 32 33 22 34 35 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 2 1 2 2 1 1 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 34 35 36 37 2.9176 8.9962 8.9962 4.666 4.666 5.5321 5.5321 4.666 6.3981 3.8 3.8 7.2641 5.5321 6.3981 2.9061 2.9061 8.1301 7.2641 5.5321 2 8.1301 2 5.32 4.9215 5.7441 6.1426 4.1291 7.2641 6.069 5.8612 2.9132 7.2641 6.069 1.4643 1.4643 9.5331 8.9962 -4.0773 1.4573 3.4573 -0.0427 -3.0427 1.4573 0.4573 -1.0427 1.9573 -1.5427 -2.5427 1.4573 -1.5427 2.9573 -1.008 -3.0774 1.9573 3.4573 -2.5427 -1.5219 2.9573 -2.5635 2.0399 1.3496 -0.1253 0.565 0.2673 0.8373 -1.2327 3.2673 -0.3881 4.0773 -2.8527 -1.2098 -2.8756 1.7673 4.0773 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 8 8 9 9 10 10 11 12 13 14 15 16 17 18 20 11 19 10 13 12 14 11 15 16 17 19 18 20 22 21 21 22 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 358 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B31000000000000000000000000000000000000003C6080000000000000B1F400001F00100800000C0CC19E0C3CC6F2C81200A0033467440082802031222008D8A03EEC980926E2C2D1D384740964D011C9D80790D0B20E20000100000240004000020000048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-[(8-fluoro-4-quinolyl)amino]ethyl]benzene-1,2-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-[(8-fluoro-4-quinolinyl)amino]ethyl]benzene-1,2-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-[(8-fluoroquinolin-4-yl)amino]ethyl]benzene-1,2-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-[(8-fluoroquinolin-4-yl)amino]ethyl]benzene-1,2-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-[(8-fluoranylquinolin-4-yl)amino]ethyl]benzene-1,2-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-[(8-fluoro-4-quinolyl)amino]ethyl]pyrocatechol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H15FN2O2/c18-13-3-1-2-12-14(7-9-20-17(12)13)19-8-6-11-4-5-15(21)16(22)10-11/h1-5,7,9-10,21-22H,6,8H2,(H,19,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HUNSLRFPVSHEFO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 298.11175589 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H15FN2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 298.31 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC2=C(C=CN=C2C(=C1)F)NCCC3=CC(=C(C=C3)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC2=C(C=CN=C2C(=C1)F)NCCC3=CC(=C(C=C3)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 65.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 298.11175589 22 0 0 0 0 0 0 0 1 -1