1030 1 2 3 4 5 6 7 8 9 10 11 12 13 8 8 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 5 3 12 4 13 4 5 6 7 8 9 10 11 1 1 1 1 1 1 1 1 1 1 1 1 3 1 4 5 6 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 2.5369 5.135 3.403 4.269 3.403 3.403 4.6675 3.8705 2.783 3.403 4.023 2 5.672 0.75 0.25 0.25 0.75 -0.75 1.1 1.225 1.225 -0.75 -1.37 -0.75 0.44 0.56 3 3 6 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 20.9 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 2 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371C0403000000000000000000000000000000000000000000000000000000000000000001A00000800000814A080020200000002000000000000000000000000000000000000000110000000000040000000000100000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 propane-1,2-diol IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 propane-1,2-diol IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 propane-1,2-diol IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 propane-1,2-diol IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 propane-1,2-diol InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 DNIAPMSPPWPWGF-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2012.02.08 -0.9 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 76.052429 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C3H8O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 76.09442 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 CC(CO)O SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 CC(CO)O Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 40.5 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 76.052429 5 1 0 1 0 0 0 0 1 1