51880873 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 17 8 8 8 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 1 2 2 3 3 4 5 5 5 6 6 6 7 8 9 10 10 10 11 11 11 12 12 14 14 15 16 16 16 17 18 18 19 20 20 21 22 22 23 23 24 24 25 25 26 26 27 14 20 17 20 13 11 13 31 7 8 10 21 9 21 13 16 28 12 29 30 15 18 15 17 32 33 34 35 19 19 36 37 38 39 22 23 24 25 40 26 41 27 42 27 43 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 10 6 16 13 28 2 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 2 14.5692 14.5692 9.2928 10.1588 7.5608 6.6472 7.4562 6.4781 8.4268 11.0249 11.8909 9.2928 13.6229 12.7569 8.4268 13.6229 11.8909 12.7569 15.1528 5.9781 4.9836 4.5768 4.3958 3.5823 3.4013 2.9945 7.8898 11.4234 10.6263 10.1588 12.7569 7.8068 8.4268 9.0468 11.354 12.7569 15.6136 15.6136 4.9413 4.648 3.3301 3.0368 0.3171 0.2035 -1.406 1.3988 -0.1012 0.3988 -0.008 1.3933 1.6012 -0.1012 0.3988 -0.1012 0.3988 -0.1012 0.3988 -1.1012 -1.1012 -1.1012 -1.6012 -0.6012 0.7352 0.6307 -0.2829 1.4397 -0.3874 1.3352 0.4216 -0.4112 0.8737 0.8737 -0.7212 1.0188 -1.1012 -1.7212 -1.1012 -1.4112 -2.2212 -1.0159 -0.1865 -0.7845 2.0061 -0.9538 1.8367 8 8 8 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 8 9 10 12 12 14 14 17 18 22 22 23 24 25 26 7 8 21 9 21 16 15 18 15 17 19 19 23 24 25 26 27 27 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 519 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB00004000000000000000000000000016240000030600000000000004801D000001E02180000000C2EC19B27331E86C00400AA022372300092080220A5001C88A1AE8E981D66A285B31BB4302A64DE118EA807B0D0120E24000100000040004800020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-chlorophenyl)tetrazol-2-yl]propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-chlorophenyl)-2-tetrazolyl]propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-<I>N</I>-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-chlorophenyl)tetrazol-2-yl]propanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-chlorophenyl)tetrazol-2-yl]propanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-chlorophenyl)-1,2,3,4-tetrazol-2-yl]propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-piperonyl-propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H16ClN5O3/c1-11(24-22-17(21-23-24)13-3-5-14(19)6-4-13)18(25)20-9-12-2-7-15-16(8-12)27-10-26-15/h2-8,11H,9-10H2,1H3,(H,20,25)/t11-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GMCSYTDBNOASQJ-NSHDSACASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 385.0941671 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H16ClN5O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 385.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(=O)NCC1=CC2=C(C=C1)OCO2)N3N=C(N=N3)C4=CC=C(C=C4)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H](C(=O)NCC1=CC2=C(C=C1)OCO2)N3N=C(N=N3)C4=CC=C(C=C4)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 91.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 385.0941671 27 1 1 0 0 0 0 0 1 -1