644559 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 8 7 7 7 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 2 2 2 3 3 4 5 5 5 6 7 8 8 8 9 9 10 10 11 12 12 13 13 14 15 16 16 16 17 17 18 18 19 15 19 7 8 25 6 7 20 6 9 13 10 11 15 21 22 11 23 12 24 20 14 16 14 26 27 17 28 29 30 18 31 19 32 33 1 1 1 1 1 2 1 3 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 2 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 8.2327 7.2622 5.5301 8.1282 4.6641 4.6641 6.3961 7.2622 5.5301 3.7702 6.3961 2.8641 3.7702 2.8641 8.1282 2 9.0418 9.7109 9.2109 7.2622 6.6516 7.0501 5.5301 3.7773 7.7991 3.7773 2.3284 1.6879 1.4643 2.3121 9.1706 10.3275 9.4631 -2.3933 0.1012 0.1012 2.6012 1.6012 0.6012 0.6012 -0.8988 2.1012 0.0666 1.6012 0.5804 2.1359 1.622 -1.3988 0.0771 -0.992 -1.7352 -2.6012 2.1012 -0.7911 -1.4814 2.7212 -0.5534 0.4112 2.7558 1.9341 0.6128 -0.235 -0.4587 -0.3856 -1.6704 -3.1676 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 3 3 5 5 5 6 7 9 10 12 13 15 17 18 15 19 6 7 6 9 13 10 11 11 12 14 14 17 18 19 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 377 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B20000000000000000000000000000001200000003C4000000000000000B1FC00001E00100000000C0CE19E0633F4F2C81440B807AE72E400A288292522200998A1BE6CD88EA6F2C4BDBB873928ECC013D8E9AF9891C20E40000040000200008000008000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-furylmethylamino)-7-methyl-quinoline-3-carbonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-furanylmethylamino)-7-methyl-3-quinolinecarbonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(furan-2-ylmethylamino)-7-methylquinoline-3-carbonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(furan-2-ylmethylamino)-7-methylquinoline-3-carbonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(furan-2-ylmethylamino)-7-methyl-quinoline-3-carbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-furfurylamino)-7-methyl-quinoline-3-carbonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H13N3O/c1-11-4-5-12-8-13(9-17)16(19-15(12)7-11)18-10-14-3-2-6-20-14/h2-8H,10H2,1H3,(H,18,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XRCYDXSFQHJZGX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 263.105862047 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H13N3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 263.29 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=NC(=C(C=C2C=C1)C#N)NCC3=CC=CO3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=NC(=C(C=C2C=C1)C#N)NCC3=CC=CO3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 61.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 263.105862047 20 0 0 0 0 0 0 0 1 -1