68501066 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 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 3 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 11 11 13 13 13 14 15 15 16 16 17 17 18 18 19 20 20 21 10 38 12 39 7 29 30 14 21 6 7 22 23 8 9 24 25 10 26 11 27 12 12 28 14 15 16 17 18 31 20 32 19 33 19 34 35 21 36 37 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 1 2 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 38 39 2.269 0.5369 4.8671 3.6014 4.001 3.135 4.001 3.135 2.269 2.269 1.403 1.403 2.7354 2.7354 1.8414 3.6014 1.8414 0.9354 0.9354 4.4674 4.4674 4.6116 4.2131 3.3905 3.789 3.672 2.269 0.866 4.8671 5.404 1.8486 3.6014 1.8486 0.3996 0.3996 5.0044 5.0044 2.8059 0 5.12 4.12 0.62 8.1035 2.12 2.62 1.12 3.62 2.12 4.12 2.62 3.62 9.6035 8.6035 10.1382 10.1035 8.0689 9.6244 8.5827 9.6035 8.6035 2.0123 2.7026 1.2277 0.5374 3.93 1.5 2.31 0 0.93 10.7582 10.7235 7.4489 9.9364 8.2707 9.9135 8.2935 5.43 3.81 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 6 6 8 9 10 11 13 13 13 14 15 16 17 18 20 14 21 8 9 10 11 12 12 14 15 16 17 18 20 19 19 21 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 230 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B30000000000000000000000000000000000000003C6080000000000000B1F400001E00100800000C0CC19E043CC6F2481200A0033467440082802031222008D8A03EEC980926E2C2919384700964D011C9D80790D0B00E20000100000240004000020000048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(2-aminoethyl)benzene-1,2-diol;quinoline IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(2-aminoethyl)benzene-1,2-diol;quinoline IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(2-aminoethyl)benzene-1,2-diol;quinoline IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(2-aminoethyl)benzene-1,2-diol;quinoline IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(2-azanylethyl)benzene-1,2-diol;quinoline IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(2-aminoethyl)pyrocatechol;quinoline InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C9H7N.C8H11NO2/c1-2-6-9-8(4-1)5-3-7-10-9;9-4-3-6-1-2-7(10)8(11)5-6/h1-7H;1-2,5,10-11H,3-4,9H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PKAYGZDOCZBEHQ-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 282.136827821 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H18N2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 282.34 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C2C(=C1)C=CC=N2.C1=CC(=C(C=C1CCN)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C2C(=C1)C=CC=N2.C1=CC(=C(C=C1CCN)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 79.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 282.136827821 21 0 0 0 0 0 0 0 2 -1