70684 1 2 3 4 5 6 7 8 9 10 35 8 8 8 6 6 6 1 1 1 1 2 2 3 4 5 5 5 6 5 7 10 6 7 6 8 9 7 1 1 1 2 2 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 2 5.4641 3.732 4.5981 2.866 3.732 4.5981 3.2646 2.4675 6.001 -0.25 -0.25 -1.25 1.25 0.25 -0.25 0.25 0.7249 0.7249 0.06 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 98.4 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037100403000001000000000000000000000000000000000000000000000000000000000001A004008000148048080000008000002000800809008020000000000000000014000202000000000000040000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-bromo-2-oxo-propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-bromo-2-oxopropanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-bromo-2-oxopropanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-bromo-2-oxopropanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-bromanyl-2-oxidanylidene-propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-bromo-2-keto-propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C3H3BrO3/c4-1-2(5)3(6)7/h1H2,(H,6,7) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PRRZDZJYSJLDBS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 165.92656 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C3H3BrO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 166.96 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(=O)C(=O)O)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(=O)C(=O)O)Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 54.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 165.92656 7 0 0 0 0 0 0 0 1 -1