867 1 2 3 4 5 6 7 8 9 10 11 8 8 8 8 6 6 6 1 1 1 1 1 1 2 2 3 4 5 5 5 5 6 10 7 11 6 7 6 7 8 9 1 1 1 1 2 2 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 2.5369 6.001 3.403 5.135 4.269 3.403 5.135 4.6675 3.8705 2 6.538 0.75 0.75 -0.75 -0.75 0.75 0.25 0.25 1.225 1.225 0.44 0.44 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 83.1 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 0000037180403800000000000000000000000000000000000000000000000000000000000000001A000008000008008080000008000002000800009008000000000000000000010000000000040800000040000120000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 malonic acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 propanedioic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 propanedioic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 propanedioic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 malonic acid InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 OFOBLEOULBTSOW-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 -0.8 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 104.010959 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C3H4O4 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 104.06146 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C(C(=O)O)C(=O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C(C(=O)O)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 74.6 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 104.010959 7 0 0 0 0 0 0 0 1 1