70561732 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 35 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 2 2 3 3 3 4 4 6 6 7 7 8 8 9 10 10 10 11 11 12 12 13 13 14 14 15 5 4 8 5 6 10 5 7 9 16 9 17 11 12 18 19 20 21 13 22 14 23 15 24 15 25 26 1 1 1 2 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 2 1 2 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 2 3.732 2.866 3.732 2.866 3.732 4.5981 4.5981 4.5981 2 5.4641 4.5981 6.3301 5.4641 6.3301 3.732 5.135 5.135 1.69 1.4631 2.31 5.4641 4.0611 6.8671 5.4641 6.8671 -0.5 0.5 -2 -0.5 -1 -2.5 -1 1 -2 -2.5 0.5 2 1 2.5 2 -3.12 -0.69 -2.31 -1.9631 -2.81 -3.0369 -0.12 2.31 0.69 3.12 2.31 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 6 7 8 8 11 12 13 14 5 6 5 7 9 9 11 12 13 14 15 15 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 189 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0702000001000000000000000000000000000000000306000000000000000014000001A0040000001AC048098003206800004008002204200000208002020040888000608A80C262284311A823820A4C01108AA1780C0100E00000100000084000000020000010800000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-bromo-1-methyl-3-phenoxy-benzene IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-bromo-1-methyl-3-phenoxybenzene IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-bromo-1-methyl-3-phenoxybenzene IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-bromo-1-methyl-3-phenoxybenzene IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-bromanyl-1-methyl-3-phenoxy-benzene IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-bromo-1-methyl-3-phenoxy-benzene InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H11BrO/c1-10-6-5-9-12(13(10)14)15-11-7-3-2-4-8-11/h2-9H,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WRJPUXPAYPKRTM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 261.99933 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H11BrO Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 263.13 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(=CC=C1)OC2=CC=CC=C2)Br SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(=CC=C1)OC2=CC=CC=C2)Br Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 9.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 261.99933 15 0 0 0 0 0 0 0 1 -1