69406204 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 35 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 10 10 11 11 12 12 13 14 14 4 9 25 9 5 6 9 7 8 10 15 16 11 17 12 18 14 19 13 20 13 21 22 23 24 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 4 1 5 6 9 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 2 3.866 2.134 3 3 4 2.134 3.866 3 4.5 2.134 3.866 3 5.5 3.8923 4.5826 1.597 4.403 4.19 1.597 4.403 3 5.81 5.81 3.866 0.44 1.94 1.94 0.44 -0.56 0.44 -1.06 -1.06 1.44 1.306 -2.06 -2.06 -2.56 1.306 -0.1706 0.2279 -0.75 -0.75 1.843 -2.37 -2.37 -3.18 0.7691 1.843 2.56 3 8 8 8 8 8 8 4 5 5 7 8 11 12 1 7 8 11 12 13 13 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 221 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703000001000000000000000000000000000000000300000000000000000010000001A00400800018C00809800300880000200880220D208000200002000000888010000A828203280151080600024C00108881788C8E08E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-bromo-2-phenyl-pent-4-enoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-bromo-2-phenyl-4-pentenoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-bromo-2-phenylpent-4-enoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-bromo-2-phenylpent-4-enoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-bromanyl-2-phenyl-pent-4-enoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-bromo-2-phenyl-pent-4-enoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C11H11BrO2/c1-2-8-11(12,10(13)14)9-6-4-3-5-7-9/h2-7H,1,8H2,(H,13,14) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 AZDLLENDTYQIMK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 253.99424 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C11H11BrO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 255.11 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C=CCC(C1=CC=CC=C1)(C(=O)O)Br SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C=CCC(C1=CC=CC=C1)(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 2021.05.07 253.99424 14 1 0 1 0 0 0 0 1 -1