8113 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 6 17 7 18 4 5 12 6 8 9 7 10 11 13 14 15 16 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 7.7331 5.135 4.269 6.001 3.403 6.8671 4.6675 3.8705 6.3996 5.6025 5.135 3.0044 3.8015 6.4685 7.2656 2 8.27 0.56 0.56 0.06 0.56 0.56 0.06 0.06 1.035 1.035 1.035 1.035 -0.56 -0.4149 -0.4149 -0.4149 -0.4149 0.25 0.25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 28.9 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0623000000000000000000000000000000000000000000000000000000000000000001E00100800000000E18006000002C002000000000000000000000000000000800800000210000000000000000010009000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-hydroxyethylamino)ethanol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-hydroxyethylamino)ethanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-hydroxyethylamino)ethanol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-hydroxyethylamino)ethanol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-hydroxyethylamino)ethanol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-hydroxyethylamino)ethanol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZBCBWPMODOFKDW-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -1.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 105.078978594 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C4H11NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 105.14 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(CO)NCCO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(CO)NCCO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 52.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 105.078978594 7 0 0 0 0 0 0 0 1 -1