827 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 6 18 7 20 8 19 9 21 10 22 7 8 11 9 12 10 13 14 15 16 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 2 6 9 12 3 1 8 3 6 10 13 3 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 22 5.135 6.001 4.269 7.7331 2.5369 5.135 6.001 4.269 6.8671 3.403 5.672 6.538 4.8059 6.4685 7.2656 3.0044 3.8015 4.5981 3.732 6.538 8.27 2 -1.25 1.25 1.25 0.25 0.25 -0.25 0.25 0.25 -0.25 -0.25 -0.56 0.56 0.56 -0.7249 -0.7249 -0.7249 -0.7249 -1.56 1.56 1.56 -0.06 -0.06 3 3 7 8 2 3 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 76.1 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 5 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0603800000000000000000000000000000000000000000000000000000000000000001A00000800000814A08002000000000200000000000000000000000000000000000000011002000000004000050000010000C020000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 pentane-1,2,3,4,5-pentol IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 pentane-1,2,3,4,5-pentol IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 pentane-1,2,3,4,5-pentol IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 pentane-1,2,3,4,5-pentol IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 pentane-1,2,3,4,5-pentol InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 HEBKCHPVOIAQTA-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 -2.5 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 152.068473 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C5H12O5 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 152.14578 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C(C(C(C(CO)O)O)O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C(C(C(C(CO)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 101 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 152.068473 10 2 0 2 0 0 0 0 1 1