525 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 8 8 8 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 3 4 5 6 6 6 7 7 7 6 13 8 14 9 15 8 9 7 8 10 9 11 12 1 1 1 1 1 1 2 2 1 1 1 1 1 1 6 1 7 8 10 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 5.135 6.8671 2.5369 6.001 3.403 5.135 4.269 6.001 3.403 5.8711 4.6675 3.8705 4.5981 7.404 2 -1.095 -0.095 0.405 1.405 -1.095 -0.095 0.405 0.405 -0.095 -0.52 0.8799 0.8799 -1.405 0.215 0.095 3 6 10 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 129 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 3 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 0000037180603800000000000000000000000000000000000000000000000000000000000000001A00000800000814A080020008000002000800009008020000000000000000014000000110140000000040000520000100004300000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 2-hydroxybutanedioic acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2-hydroxybutanedioic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 2-hydroxybutanedioic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 2-oxidanylbutanedioic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 malic acid InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 BJEPYKJPYRNKOW-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 -1.3 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 134.021523 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C4H6O5 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 134.08744 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C(C(C(=O)O)O)C(=O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C(C(C(=O)O)O)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 94.8 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 134.021523 9 1 0 1 0 0 0 0 1 1