70073194 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 35 8 8 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 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 11 12 12 13 13 14 14 15 15 16 6 10 32 10 5 7 10 17 6 18 19 8 22 9 20 21 11 23 24 12 13 25 26 27 14 28 15 29 16 30 16 31 33 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 4 5 7 10 17 3 1 6 1 5 8 22 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 5.4641 4.5981 2.866 3.732 4.5981 5.4641 2.866 6.3301 2.866 3.732 7.1962 3.732 2 3.732 2 2.866 3.732 4.1996 4.9966 2.654 2.2554 6.001 5.9316 6.7287 7.5062 7.7331 6.8862 4.269 1.4631 4.269 1.4631 4.5981 2.866 1.69 2.19 2.19 0.69 0.19 0.69 0.19 0.19 -0.81 1.69 0.69 -1.31 -1.31 -2.31 -2.31 -2.81 0.07 -0.2849 -0.2849 0.7726 0.0823 1 -0.2849 -0.2849 0.1531 1 1.2269 -1 -1 -2.62 -2.62 2.81 -3.43 3 3 8 8 8 8 8 8 4 6 9 9 12 13 14 15 7 1 12 13 14 15 16 16 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 212 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0703000001000000000000000000000000000000000300000000000000000010000001A0040080001CD00809800320880000200880220D208000200002000000888010000A808203280111080600024800008880788C8E08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-benzyl-4-bromo-hexanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-bromo-2-(phenylmethyl)hexanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-benzyl-4-bromohexanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-benzyl-4-bromohexanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-bromanyl-2-(phenylmethyl)hexanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-benzyl-4-bromo-hexanoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H17BrO2/c1-2-12(14)9-11(13(15)16)8-10-6-4-3-5-7-10/h3-7,11-12H,2,8-9H2,1H3,(H,15,16) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YYCQMLYKKXCZIH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 284.04119 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H17BrO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 285.18 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(CC(CC1=CC=CC=C1)C(=O)O)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(CC(CC1=CC=CC=C1)C(=O)O)Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 37.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 284.04119 16 2 0 2 0 0 0 0 1 -1