11715 1 2 3 4 5 6 7 8 9 10 35 8 6 6 6 1 1 1 1 1 1 2 3 3 4 4 5 5 5 4 3 4 5 6 7 8 9 10 1 2 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 4.5981 2.866 2.866 3.732 2 4.1306 3.3335 2.31 1.4631 1.69 0.25 -0.75 0.25 0.75 0.75 1.225 1.225 1.2869 1.06 0.2131 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 42.2 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 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 0000037180402000001000000000000000000000000000000000000000000000000000000000001A004000000148048080000200000000000800801000000000000000000000000000202000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-bromopropan-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-bromo-2-propanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-bromopropan-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-bromopropan-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-bromanylpropan-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-bromoacetone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C3H5BrO/c1-3(5)2-4/h2H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VQFAIAKCILWQPZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 135.95238 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C3H5BrO Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 136.98 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)CBr SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)CBr Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 17.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 135.95238 5 0 0 0 0 0 0 0 1 -1