68336675 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 38 39 9 8 7 7 7 6 6 6 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 2 2 3 3 3 4 4 5 5 6 6 6 7 8 9 9 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 20 20 21 22 22 23 23 24 25 10 19 39 7 14 26 8 9 24 25 7 8 12 10 13 10 11 17 18 15 27 16 28 22 23 16 29 30 19 31 20 32 21 21 33 34 24 35 25 36 37 38 1 1 1 1 1 1 1 2 2 1 1 1 2 2 2 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 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 38 39 6.3981 7.2641 4.666 4.666 7.2641 3.8 4.666 3.8 5.5321 5.5321 6.3981 2.9061 2.9061 5.5321 2 2 6.3981 7.2641 7.2641 8.1301 8.1301 5.5321 6.3981 6.3981 7.2641 4.1291 2.9132 2.9132 1.4643 1.4643 5.8612 7.2641 8.6671 8.6671 4.9951 6.3981 6.3981 7.801 7.801 0.905 -3.595 1.905 -1.095 3.405 0.405 0.905 -0.595 -0.595 0.405 -1.095 0.9397 -1.1297 2.405 0.4258 -0.6158 -2.095 -0.595 -2.595 -1.095 -2.095 3.405 1.905 3.905 2.405 2.215 1.5596 -1.7496 0.7379 -0.9279 -2.405 0.025 -0.785 -2.405 3.715 1.285 4.525 2.095 -3.905 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 6 6 6 7 8 9 11 11 12 13 14 14 15 17 18 19 20 22 23 8 9 24 25 7 8 12 10 13 10 17 18 15 16 22 23 16 19 20 21 21 24 25 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 431 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 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 00000371C07B21000000000000000000000000000000000000003C7881000000000000B1FC00001F00100800000C0CC19E0C3CC6F2C81200A0033467440082802031222008D8203E6C980826E2C2D1D384740864D011C8D807B0C0F00E00000100000200000000020000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[3-fluoro-4-(4-pyridylamino)-2-quinolyl]phenol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[3-fluoro-4-(pyridin-4-ylamino)-2-quinolinyl]phenol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[3-fluoro-4-(pyridin-4-ylamino)quinolin-2-yl]phenol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[3-fluoro-4-(pyridin-4-ylamino)quinolin-2-yl]phenol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[3-fluoranyl-4-(pyridin-4-ylamino)quinolin-2-yl]phenol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[3-fluoro-4-(4-pyridylamino)-2-quinolyl]phenol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H14FN3O/c21-18-19(13-4-3-5-15(25)12-13)24-17-7-2-1-6-16(17)20(18)23-14-8-10-22-11-9-14/h1-12,25H,(H,22,23,24) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZBXJTUDGNFOYHQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 331.11209024 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H14FN3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 331.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C2C(=C1)C(=C(C(=N2)C3=CC(=CC=C3)O)F)NC4=CC=NC=C4 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C2C(=C1)C(=C(C(=N2)C3=CC(=CC=C3)O)F)NC4=CC=NC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 58 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 331.11209024 25 0 0 0 0 0 0 0 1 -1