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 2 4.5981 3.732 2.866 3.732 3.2646 2.4675 5.135 0.25 0.75 -0.75 0.75 0.25 1.225 1.225 0.44 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 42.9 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 1 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 0000037100403000001000000000000000000000000000000000000000000000000000000000001A004008000140008080000008000002000800009008000000000000000000000000002000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 2-bromoacetic acid IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 2-bromoacetic acid IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 2-bromoacetic acid IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 2-bromanylethanoic acid IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 2-bromoacetic acid InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C2H3BrO2/c3-1-2(4)5/h1H2,(H,4,5) InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 KDPAWGWELVVRCH-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2012.02.08 0.4 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 137.931641 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C2H3BrO2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 138.94802 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 C(C(=O)O)Br SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 C(C(=O)O)Br Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 37.3 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 137.931641 5 0 0 0 0 0 0 0 1 1