10197671 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 21 8 4 5 6 15 16 17 12 13 14 9 10 11 8 18 19 20 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2.269 1.403 1.403 2.269 0.5369 1.403 0.5369 1.403 0.783 1.403 2.023 0.8469 0 0.2269 2.579 2.8059 1.959 0.8469 0 0.2269 2.8059 1.5 0 5.6569 6.1569 6.1569 4.6569 1.5 1 4.6569 4.0369 4.6569 6.6939 6.4669 5.62 5.62 6.4669 6.6939 2.0369 1.81 0.9631 1.19 0 Compound Canonicalized 5 2010.07.16 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 39 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.408 Cactvs xemistry.com 2012.11.26 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.408 Cactvs xemistry.com 2012.11.26 1 Count Rotatable Bond 5 E_NROTBONDS 3.408 Cactvs xemistry.com 2012.11.26 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 00000371C0623000000000000000000000000000000000000000000000000000000000000000001E000008000000008080040208030002000800009008000000000000000000000800000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 acetic acid;N,N-dimethylmethanamine IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 acetic acid;N,N-dimethylmethanamine IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 acetic acid;N,N-dimethylmethanamine IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 N,N-dimethylmethanamine;ethanoic acid IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 acetic acid;trimethylamine InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/C3H9N.C2H4O2/c1-4(2)3;1-2(3)4/h1-3H3;1H3,(H,3,4) InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 KYWVDGFGRYJLPE-UHFFFAOYSA-N Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 119.094629 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C5H13NO2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 119.16222 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 CC(=O)O.CN(C)C SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 CC(=O)O.CN(C)C Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 40.5 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 119.094629 8 0 0 0 0 0 0 0 2 1