122023 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 45 46 47 48 49 50 51 52 53 54 8 8 8 7 7 7 7 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 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 6 6 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 17 17 18 18 19 19 19 20 20 21 21 22 22 24 24 24 25 26 26 26 16 17 23 51 25 6 14 7 14 7 43 9 12 13 14 10 27 28 11 29 30 15 31 32 33 34 35 36 37 38 16 39 40 41 42 18 20 19 21 24 44 45 23 46 22 47 23 25 48 49 50 26 52 53 54 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 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 41 42 43 44 45 46 47 48 49 50 51 52 53 54 5.5981 3.866 4.732 3.809 2.191 3.5 2.5 3 3 3.866 3.866 2 4 3 4.732 4.732 5.5981 6.4641 7.3301 4.732 6.4641 5.5981 4.732 8.1962 5.5981 6.4641 2.788 2.3894 4.0781 4.4766 3.654 3.2554 2 1.38 2 4 4.62 4 4.9441 5.3426 4.52 4.1215 3.8644 6.9316 7.7287 4.1951 7.001 8.5062 8.7331 7.8862 3.3291 6.7741 7.001 6.1541 1.5202 4.5202 6.0202 -4.5676 -4.5676 -5.5186 -5.5186 -2.9798 -1.9798 -1.4798 -0.4798 -2.9798 -2.9798 -3.9798 0.0202 1.0202 2.5202 3.0202 2.5202 3.0202 4.0202 4.5202 4.0202 3.0202 5.5202 6.0202 -1.3972 -2.0874 -2.0624 -1.3721 0.1028 -0.5874 -2.3598 -2.9798 -3.5998 -3.5998 -2.9798 -2.3598 -0.5624 0.1279 1.6028 0.9126 -6.0202 2.0453 2.0453 2.7102 4.3302 2.4833 3.3302 3.5572 4.2102 5.4833 6.3302 6.5572 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 6 17 17 18 20 21 22 6 14 7 14 7 18 20 21 23 22 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 447 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB00000000000000000000000000000016000000030000000000000000001C000001E00180800000E04A19B02331684020600AA02A272200002080224200014A8012608C80C273686B51A827960A5E01508B98798ECECCF20000208000800004000041000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[5-ethyl-2-hydroxy-4-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenyl]ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[5-ethyl-2-hydroxy-4-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenyl]ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[5-ethyl-2-hydroxy-4-[6-methyl-6-(2<I>H</I>-tetrazol-5-yl)heptoxy]phenyl]ethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[5-ethyl-2-hydroxy-4-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenyl]ethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[5-ethyl-4-[6-methyl-6-(2H-1,2,3,4-tetrazol-5-yl)heptoxy]-2-oxidanyl-phenyl]ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[5-ethyl-2-hydroxy-4-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenyl]ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H28N4O3/c1-5-14-11-15(13(2)24)16(25)12-17(14)26-10-8-6-7-9-19(3,4)18-20-22-23-21-18/h11-12,25H,5-10H2,1-4H3,(H,20,21,22,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WCGXJPFHTHQNJL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 360.21614077 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H28N4O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 360.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1=CC(=C(C=C1OCCCCCC(C)(C)C2=NNN=N2)O)C(=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1=CC(=C(C=C1OCCCCCC(C)(C)C2=NNN=N2)O)C(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 101 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 360.21614077 26 0 0 0 0 0 0 0 1 -1