60038878 1 2 3 4 5 6 7 8 9 10 8 8 6 6 6 6 1 1 1 1 6 3 1 1 2 3 3 3 5 5 6 4 9 4 4 5 7 6 8 10 1 1 2 1 2 1 1 1 1 3 4 7 5 8 6 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 2.5369 3.403 4.269 3.403 5.135 6.001 4.269 5.135 2 6.538 0.44 -1.06 0.44 -0.06 -0.06 0.44 1.06 -0.68 0.13 0.75 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 73.6 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 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 0000037180603000000000000000000000000000000000000000000000000000000000000000001A00000800000800808000000800000200880020D208000000000000000808000000400004000001000010000000000011800000000000000000000000000000000000000000000000000000 InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C4H4O2/c1-2-3-4(5)6/h1-3H,(H,5,6)/b3-2+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YQBGJMNVAQAVNY-NSCUHMNNSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 0.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 84.021129366 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C4H4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 84.07 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 [CH]C=CC(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 [CH]/C=C/C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 37.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 84.021129366 6 0 0 0 1 1 0 0 1 -1