59891031 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 35 8 8 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 18 3 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 18 15 17 45 17 5 6 19 20 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 12 31 32 13 33 34 14 35 36 15 37 38 16 39 40 17 41 18 42 43 44 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 15 1 13 17 41 3 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 13.2583 14.9904 14.1244 8.0622 8.9282 7.1962 9.7942 6.3301 10.6603 5.4641 11.5263 4.5981 12.3923 3.732 13.2583 2.866 14.1244 2 7.6636 8.4607 9.3267 8.5297 7.5947 6.7976 9.3957 10.1928 5.9316 6.7287 11.0588 10.2617 5.8626 5.0656 11.1278 11.9248 4.1996 4.9966 12.7908 11.9938 4.1306 3.3335 13.7953 2.4675 3.2646 1.4631 15.5273 -1.25 -0.25 1.25 -0.25 0.25 0.25 -0.25 -0.25 0.25 0.25 -0.25 -0.25 0.25 0.25 -0.25 -0.25 0.25 0.25 -0.7249 -0.7249 0.7249 0.7249 0.7249 0.7249 -0.7249 -0.7249 -0.7249 -0.7249 0.7249 0.7249 0.7249 0.7249 -0.7249 -0.7249 -0.7249 -0.7249 0.7249 0.7249 0.7249 0.7249 -0.56 -0.7249 -0.7249 0.56 0.06 3 15 1 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 195 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703000001000000000000000000000000000000000000000000000000000000000001A0040080001C80080800000080000020008000090080000000000000000000100002020001200000000400004000000000188C8A08000000000000000000000000000000000000000000000 InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H27BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(16)15(17)18/h1,14H,2-13H2,(H,17,18) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 LJHGUZODPZQEIO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 7.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 318.11944 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H27BrO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 319.28 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 [CH]CCCCCCCCCCCCC(C(=O)O)Br SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 [CH]CCCCCCCCCCCCC(C(=O)O)Br Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 37.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 318.11944 18 1 0 1 0 0 0 0 1 -1