70461057 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 7 7 7 7 7 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 2 2 2 3 3 4 4 5 6 6 6 7 8 9 10 11 11 12 12 13 14 15 15 16 17 17 17 18 18 19 19 20 20 21 21 22 8 15 27 10 16 28 9 14 7 16 23 7 8 9 10 11 12 13 14 24 13 25 26 17 18 19 29 30 31 32 20 23 21 33 22 34 22 35 36 1 1 1 1 1 1 2 1 1 2 3 1 2 1 2 1 1 1 2 1 2 1 1 1 1 2 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 3.508 2.5836 6.1719 2.5836 6.1002 4.3958 3.5298 4.3798 5.2619 3.5298 5.2778 5.2619 4.3958 6.1799 3.4965 2 7.0479 4.3567 2.6247 4.3451 2.6132 3.4734 5.2284 5.2754 5.7988 4.3958 2.9747 2.391 1.38 7.3558 7.586 6.7399 2.0914 4.8784 2.0727 3.4662 0.4629 -2.8733 -1.0618 -1.2639 0.9929 -1.0686 -1.5686 -0.0271 -1.5686 -2.5686 0.5007 -2.5686 -3.0686 -0.0202 1.4628 -2.0686 0.4765 1.9728 1.9527 2.9727 2.9527 3.4627 1.4828 1.1206 -2.8786 -3.6886 0.1467 -3.4627 -2.0686 -0.0616 0.7844 1.0146 1.6366 3.2889 3.2564 4.0826 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 4 4 6 6 6 7 8 9 10 11 12 15 15 18 19 20 21 10 16 9 14 7 16 7 8 9 10 11 12 13 14 13 18 19 20 21 22 22 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 471 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B80000000000000000000000000000001600000003C6080000000000058B1FE00001C00100000000C08811E0437D0F6C99000B00724636400A2802DB112A009D9A038749888E8E2C0D9D1942408689002C8C82F1080800E00008040040200200001008008040040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(7-methyl-3H-imidazo[4,5-f]quinolin-9-yl)amino]benzonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(7-methyl-3H-imidazo[4,5-f]quinolin-9-yl)amino]benzonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(7-methyl-3<I>H</I>-imidazo[4,5-f]quinolin-9-yl)amino]benzonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(7-methyl-3H-imidazo[4,5-f]quinolin-9-yl)amino]benzonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(7-methyl-3H-imidazo[4,5-f]quinolin-9-yl)amino]benzenecarbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(7-methyl-3H-imidazo[4,5-f]quinolin-9-yl)amino]benzonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H13N5/c1-11-8-16(23-13-5-3-2-4-12(13)9-19)17-14(22-11)6-7-15-18(17)21-10-20-15/h2-8,10H,1H3,(H,20,21)(H,22,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OODWSHCIODNSCE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 299.11709544 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H13N5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 299.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=C2C(=N1)C=CC3=C2N=CN3)NC4=CC=CC=C4C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=C2C(=N1)C=CC3=C2N=CN3)NC4=CC=CC=C4C#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 77.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 299.11709544 23 0 0 0 0 0 0 0 1 -1