59985314 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 6 6 6 6 1 1 1 1 1 1 1 1 1 4 2 1 1 2 2 2 3 3 3 4 4 5 5 5 2 14 3 4 6 8 9 10 5 7 11 12 13 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 4 3 6 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 2.5369 3.403 3.403 4.269 5.135 3.403 4.269 2.783 3.403 4.023 4.825 5.672 5.445 2 0.75 0.25 -0.75 0.75 0.25 0.87 1.37 -0.75 -1.37 -0.75 -0.2869 -0.06 0.7869 0.44 5 2 1 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 19.6 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0602000000000000000000000000000000000000000000000000000000000000000001A00000800000814A080020200000002000000000000000000000000000000000000000010000000000040000000000000000000000000000000000000000000000000000000000000000000 InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C4H9O/c1-3-4(2)5/h3-5H,1-2H3/t4-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XFYDXZKCQFGUQB-SCSAIBSYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 0.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 73.065339906 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C4H9O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 73.11 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C[CH]C(C)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[CH][C@@H](C)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 20.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 73.065339906 5 1 1 0 0 0 0 0 1 -1