17874791 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 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 1 1 2 2 3 3 3 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 16 16 17 17 18 19 20 20 21 11 36 15 37 6 8 26 10 18 6 7 22 23 24 25 11 12 9 13 10 14 16 15 17 27 18 28 20 29 19 21 30 19 31 32 33 21 34 35 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 2 2 1 2 1 1 1 1 1 2 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 34 35 36 37 7.2641 8.9962 4.666 4.666 5.5321 5.5321 6.3981 4.666 3.8 3.8 7.2641 6.3981 5.5321 2.9061 8.1301 2.9061 7.2641 5.5321 8.1301 2 2 5.32 4.9215 5.7441 6.1426 4.1291 5.8612 6.069 2.9132 2.9132 7.2641 6.069 8.6671 1.4643 1.4643 7.801 9.5331 0.2673 1.2673 -0.2327 -3.2327 1.2673 0.2673 1.7673 -1.2327 -1.7327 -2.7327 1.2673 2.7673 -1.7327 -1.198 1.7673 -3.2673 3.2673 -2.7327 2.7673 -1.7118 -2.7535 1.8499 1.1597 -0.3153 0.375 0.0773 3.0773 -1.4227 -0.578 -3.8873 3.8873 -3.0427 3.0773 -1.3998 -3.0656 -0.0427 1.5773 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 7 7 8 8 9 9 10 11 12 13 14 15 16 17 20 10 18 11 12 9 13 10 14 16 15 17 18 20 19 21 19 21 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 326 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B30000000000000000000000000000000000000003C6080000000000000B1F400001E00100800000C0CC19E043CC6F2C81200A0033467440082802031222008D8A03EEC980926E2C2D1D384740964D011C9D807B0D0B20E00000100000A40000000020000148000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[2-(4-quinolylamino)ethyl]benzene-1,2-diol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[2-(4-quinolinylamino)ethyl]benzene-1,2-diol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[2-(quinolin-4-ylamino)ethyl]benzene-1,2-diol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[2-(quinolin-4-ylamino)ethyl]benzene-1,2-diol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[2-(quinolin-4-ylamino)ethyl]benzene-1,2-diol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[2-(4-quinolylamino)ethyl]pyrocatechol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H16N2O2/c20-16-7-3-4-12(17(16)21)8-10-18-15-9-11-19-14-6-2-1-5-13(14)15/h1-7,9,11,20-21H,8,10H2,(H,18,19) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ILQBRTBSMSYFMP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 280.121177757 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H16N2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 280.32 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C2C(=C1)C(=CC=N2)NCCC3=C(C(=CC=C3)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C2C(=C1)C(=CC=N2)NCCC3=C(C(=CC=C3)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 65.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 280.121177757 21 0 0 0 0 0 0 0 1 -1