57434622 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 7 2 1 1 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 4 17 5 18 4 6 7 8 5 9 10 11 12 13 14 15 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 6 7 8 3 1 4 1 3 5 9 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 4.269 2.5369 5.135 4.269 3.403 6.001 5.135 5.672 4.8059 3.8015 3.0044 5.691 6.538 6.311 5.672 4.5981 3.732 2 -1.095 -0.095 0.405 -0.095 0.405 -0.095 1.405 0.715 -0.405 0.8799 0.8799 -0.6319 -0.405 0.4419 1.715 1.715 -1.405 0.215 3 3 3 4 6 1 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 45.3 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0603000000000000000000000000000000000000000000000000000000000000000001A00000800000D14A080020200000002000000000000000000000000000000000000000110000000000040000400000100000000000800000000000000000000000000000000000000000000 InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C5H11O2/c1-4(2)5(7)3-6/h4-7H,1,3H2,2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WXUCXZJJVCPWEV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 0.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 103.075904589 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C5H11O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 103.14 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC([CH2])C(CO)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC([CH2])C(CO)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 40.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 103.075904589 7 2 0 2 0 0 0 0 1 -1