70111216 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 40 8 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 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 17 18 18 19 21 21 22 16 37 20 38 39 40 7 8 27 11 19 7 9 23 24 25 26 10 14 12 13 11 15 17 16 28 18 29 19 30 21 31 20 22 32 20 33 34 22 35 36 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 2 2 1 1 2 1 1 1 1 1 2 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 38 39 40 7.5319 7.5319 4.0344 3.2018 3.2018 4.0678 4.0678 3.2018 4.9338 2.3358 2.3358 5.7998 4.9338 4.0678 1.4418 6.6659 1.4418 5.7998 4.0678 6.6659 0.5357 0.5357 3.8557 3.4572 4.2798 4.6784 2.6648 5.7998 4.3969 4.6047 1.449 1.449 5.7998 4.6047 0 0 8.0688 7.5319 4.5714 3.4975 5.1546 7.1546 9.7927 3.6546 0.6546 5.1546 4.1546 2.6546 5.6546 2.1546 1.1546 5.1546 6.6546 2.1546 2.6893 5.6546 0.62 7.1546 1.1546 6.6546 2.1754 1.1338 5.7372 5.047 3.572 4.2623 3.9646 4.5346 6.9646 2.4646 3.3092 0 7.7746 0.8446 2.4875 0.8217 5.4646 7.7746 10.1027 10.1027 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 21 11 19 10 14 12 13 11 15 17 16 18 19 21 20 22 20 22 0 Compound Canonicalized 5 2012.11.26 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 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 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 00000371E07B30000000000000000000000000000000000000003C6080000000000000B1F400001E00100800000C0CC19E043CC6F2C81200A0033467440082802031222008D8A03EEC980926E2C2D1D384740964D011C9D80790D0B20E20000100000240004000020000048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[2-(4-quinolylamino)ethyl]benzene-1,2-diol;hydrate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[2-(4-quinolinylamino)ethyl]benzene-1,2-diol;hydrate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[2-(quinolin-4-ylamino)ethyl]benzene-1,2-diol;hydrate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[2-(quinolin-4-ylamino)ethyl]benzene-1,2-diol;hydrate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[2-(quinolin-4-ylamino)ethyl]benzene-1,2-diol;hydrate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[2-(4-quinolylamino)ethyl]pyrocatechol;hydrate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H16N2O2.H2O/c20-16-6-5-12(11-17(16)21)7-9-18-15-8-10-19-14-4-2-1-3-13(14)15;/h1-6,8,10-11,20-21H,7,9H2,(H,18,19);1H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VGMKMFUREGPNCD-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 298.13174244 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H18N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 298.34 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C2C(=C1)C(=CC=N2)NCCC3=CC(=C(C=C3)O)O.O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C2C(=C1)C(=CC=N2)NCCC3=CC(=C(C=C3)O)O.O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 66.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 298.13174244 22 0 0 0 0 0 0 0 2 -1