6276 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 5 18 3 4 7 8 5 9 10 6 11 12 13 14 15 16 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 2.5369 5.135 4.269 6.001 3.403 6.8671 5.5335 4.7365 3.8705 4.6675 5.6025 6.3996 3.8015 3.0044 7.1771 7.404 6.5571 2 -0.25 0.25 -0.25 -0.25 0.25 0.25 0.7249 0.7249 -0.7249 -0.7249 -0.7249 -0.7249 0.7249 0.7249 -0.2869 0.56 0.7869 0.06 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 19.9 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 1 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 00000371C0602000000000000000000000000000000000000000000000000000000000000000001A00000800000800A080020200000002000000000000000000000000000000000000000010020000000040000400000000008000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 pentan-1-ol IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 1-pentanol IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 pentan-1-ol IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 pentan-1-ol IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 pentan-1-ol InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 AMQJEAYHLZJPGS-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 1.6 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 88.088815 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C5H12O Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 88.14818 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCCO SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCCO Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 20.2 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 88.088815 6 0 0 0 0 0 0 0 1 1