6227 1 2 3 4 5 6 7 8 35 8 8 6 6 1 1 1 1 2 2 3 4 4 4 4 5 8 5 5 6 7 1 1 1 2 1 1 1 1 5 255 1 2 3 4 5 6 7 8 5.135 2.5369 3.403 4.269 3.403 4.6675 3.8705 2 0.25 0.75 -0.75 0.75 0.25 1.225 1.225 0.44 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 42.9 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037100403000001000000000000000000000000000000000000000000000000000000000001A004008000140008080000008000002000800009008000000000000000000000000002000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-bromoacetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-bromoacetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-bromoacetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-bromoacetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-bromanylethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-bromoacetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C2H3BrO2/c3-1-2(4)5/h1H2,(H,4,5) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KDPAWGWELVVRCH-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 137.93164 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C2H3BrO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 138.95 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(=O)O)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(=O)O)Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 37.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 137.93164 5 0 0 0 0 0 0 0 1 -1