67025106 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 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 2 2 3 3 3 4 5 5 6 6 7 7 8 9 9 10 10 11 12 12 13 14 15 15 15 16 16 16 17 17 18 19 19 20 21 21 21 22 22 22 4 14 11 13 4 6 9 5 7 10 8 11 8 23 24 13 25 12 26 27 14 28 29 30 17 19 21 18 20 22 18 31 32 20 33 34 35 36 37 38 39 40 1 2 2 1 1 2 1 2 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 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 1.4418 4.9858 3.2018 2.3358 2.3358 4.0678 3.2018 4.0678 3.1857 1.4418 4.9778 0.5357 4.0838 0.5357 2.7556 2.7556 3.6216 3.6216 1.8895 1.8895 2.7556 2.7556 3.2018 4.6047 2.6452 1.449 5.5111 0 4.0814 0 4.1585 4.1585 1.3526 1.3526 2.1356 2.7556 3.3756 3.3756 2.7556 2.1356 2.6893 3.7031 2.6546 2.1546 1.1546 2.1546 0.6546 1.1546 3.6961 0.62 2.6615 1.1338 4.2239 2.1754 8.4986 10.4986 8.9986 9.9986 8.9986 9.9986 7.4986 11.4986 0.0346 0.8446 3.9999 0 2.3453 0.8217 4.8439 2.4875 8.6886 10.3086 8.6886 10.3086 7.4986 6.8786 7.4986 11.4986 12.1186 11.4986 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 3 3 3 4 5 5 6 6 7 9 10 12 15 15 16 16 17 19 4 14 11 13 4 6 9 5 7 10 8 11 8 13 12 14 17 19 18 20 18 20 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 253 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B00000000000000000000000000000000000000003C7881000000000000B1FE00001C00000000000C08C11E043EC0F2081000A0033467440082802031022008D8203864980820E2C09191842008608000C8C8071080C00EC0000240001200008000048000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,8-phenanthroline;p-xylene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,8-phenanthroline;1,4-xylene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,8-phenanthroline;1,4-xylene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,8-phenanthroline;1,4-xylene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,4-dimethylbenzene;1,8-phenanthroline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,8-phenanthroline;p-xylene InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H8N2.C8H10/c1-2-9-3-4-10-8-13-7-5-11(10)12(9)14-6-1;1-7-3-5-8(2)6-4-7/h1-8H;3-6H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SRXCYGGURJLOFH-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 286.146998583 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H18N2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 286.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)C.C1=CC2=C(C3=C(C=C2)C=NC=C3)N=C1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)C.C1=CC2=C(C3=C(C=C2)C=NC=C3)N=C1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 25.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 286.146998583 22 0 0 0 0 0 0 0 2 -1