70357224 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 41 42 43 44 8 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 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 8 8 9 9 9 9 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 24 25 19 43 23 44 7 24 10 25 14 41 42 7 10 15 8 12 16 11 14 26 27 13 17 18 13 28 29 30 31 21 32 22 33 19 34 20 35 23 23 36 25 37 24 38 39 40 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 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 38 39 40 41 42 43 44 2.329 0.5969 1.4418 4.9778 4.927 3.2018 2.3358 2.3358 4.061 4.0678 3.195 3.2018 4.0678 4.061 3.1857 1.4418 3.195 2.329 2.329 1.4629 4.0838 0.5357 1.4629 0.5357 4.9858 4.6716 4.2731 3.2018 4.6047 3.4504 3.849 2.6452 1.449 3.7319 2.329 0.926 4.0814 0 0 5.524 4.927 5.464 2.8659 0.06 5.12 4.12 10.1501 10.1223 0.62 10.1155 9.6155 8.6155 2.12 9.6155 2.62 8.1155 8.6155 1.12 11.157 8.0808 3.62 2.12 4.12 2.62 11.6847 8.5946 3.62 9.6363 11.1639 2.0123 2.7026 7.4955 8.3055 1.2277 0.5374 11.4607 7.4608 3.93 1.5 2.31 12.3047 8.2826 9.9483 11.4718 0 0.93 5.43 3.81 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 6 6 6 7 8 8 10 11 11 12 15 16 17 18 19 20 21 22 7 24 10 25 7 10 15 8 12 16 13 17 18 13 21 22 19 20 23 23 25 24 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 323 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 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 00000371E07B30000000000000000000000000000000000000003C7881000000000000B1FE00001E00100800000C0CC19E043CC6F2481200A0033467440082802031222008D8A03EEC980926E2C2D1D384740964D011C9D80790D0F00E28000300040240005000060008048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(2-aminoethyl)benzene-1,2-diol;1,7-phenanthroline IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(2-aminoethyl)benzene-1,2-diol;1,7-phenanthroline IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(2-aminoethyl)benzene-1,2-diol;1,7-phenanthroline IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(2-aminoethyl)benzene-1,2-diol;1,7-phenanthroline IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(2-azanylethyl)benzene-1,2-diol;1,7-phenanthroline IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(2-aminoethyl)pyrocatechol;1,7-phenanthroline InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H8N2.C8H11NO2/c1-3-9-5-6-11-10(4-2-7-13-11)12(9)14-8-1;9-4-3-6-1-2-7(10)8(11)5-6/h1-8H;1-2,5,10-11H,3-4,9H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YQQFPGXBHAGXPV-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 333.147726857 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H19N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 333.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC2=C(C3=C(C=C2)N=CC=C3)N=C1.C1=CC(=C(C=C1CCN)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC2=C(C3=C(C=C2)N=CC=C3)N=C1.C1=CC(=C(C=C1CCN)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 92.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 333.147726857 25 0 0 0 0 0 0 0 2 -1