670 1 2 3 4 5 6 7 8 9 10 11 12 8 8 8 6 6 6 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 6 6 5 11 6 12 4 5 6 7 8 9 10 1 1 1 1 2 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 6.001 2.5369 4.269 4.269 5.135 3.403 5.5335 4.7365 3.8015 3.0044 6.538 2 0.25 0.25 -0.75 0.25 0.75 0.75 1.225 1.225 1.225 1.225 0.56 0.56 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 44 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 3 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 0000037180403000000000000000000000000000000000000000000000000000000000000000001A00000800000804A080020000000002000800801000020000000000000000004000000010000000000040000100000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 1,3-dihydroxypropan-2-one IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 1,3-dihydroxy-2-propanone IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 1,3-dihydroxypropan-2-one IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 1,3-bis(oxidanyl)propan-2-one IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 1,3-dihydroxyacetone InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 RXKJFZQQPQGTFL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 -1.4 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 90.031694 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C3H6O3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 90.07794 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C(C(=O)CO)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C(C(=O)CO)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 57.5 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 90.031694 6 0 0 0 0 0 0 0 1 3