2160985 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 35 8 8 8 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 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 9 5 7 18 29 18 6 19 20 9 10 8 11 12 18 13 14 21 15 22 16 23 17 24 17 25 16 26 27 28 1 1 1 1 1 2 1 1 1 1 2 1 2 2 1 2 1 1 1 1 1 1 1 1 2 1 2 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 27 28 29 4.5981 5.4641 8.0622 6.3301 4.5981 3.732 6.3301 7.1962 3.732 2.866 6.3301 8.0622 2.866 2 7.1962 8.0622 2 7.1962 4.1996 4.9966 2.866 5.7932 8.5991 2.866 1.4631 7.1962 8.5991 1.4631 8.0622 1.44 -0.06 1.44 1.44 -0.56 -0.06 -0.56 -0.06 0.94 -0.56 -1.56 -0.56 1.44 -0.06 -2.06 -1.56 0.94 0.94 -1.035 -1.035 -1.18 -1.87 -0.25 2.06 -0.37 -2.68 -1.87 1.25 2.06 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 8 9 10 11 12 13 14 15 9 10 8 11 12 13 14 15 16 17 17 16 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 282 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0703000001000000000000000000000000000000000306000000000000000014000001A0040080001AC04A09802300E80000600880220D208000208002420040888010608E80C273684351A827960A5E01108BB9788C8208E00000000000880000000000000110000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(2-bromophenyl)methoxy]benzoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(2-bromophenyl)methoxy]benzoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(2-bromophenyl)methoxy]benzoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(2-bromophenyl)methoxy]benzoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(2-bromophenyl)methoxy]benzoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-bromobenzyl)oxybenzoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H11BrO3/c15-12-7-3-1-5-10(12)9-18-13-8-4-2-6-11(13)14(16)17/h1-8H,9H2,(H,16,17) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IYPKPTAZUPMKGH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 305.98916 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H11BrO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 307.14 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C(=C1)COC2=CC=CC=C2C(=O)O)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C(=C1)COC2=CC=CC=C2C(=O)O)Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 46.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 305.98916 18 0 0 0 0 0 0 0 1 1