81462 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 8 29 9 30 10 31 13 32 14 33 7 11 12 8 9 10 15 16 17 18 19 20 13 21 22 14 23 24 25 26 27 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 2.769 2.5369 4.269 7.7331 6.001 5.135 4.269 3.769 3.403 4.769 6.001 5.135 6.8671 6.001 4.3516 3.6613 3.0044 3.8015 5.2439 5.2439 5.6025 6.3996 4.923 4.5244 7.2656 6.4685 6.2131 6.6116 2.459 2 4.579 8.27 6.538 0.3455 -0.5205 -2.2526 -0.5205 2.4795 -0.0205 -0.5205 0.3455 -1.0205 -1.3865 -0.5205 0.9795 -0.0205 1.4795 0.5576 0.9561 -1.4954 -1.4954 -1.7851 -0.988 -0.9955 -0.9955 1.5621 0.8718 0.4544 0.4544 0.8969 1.5872 0.8825 -0.8305 -2.7895 -0.2105 2.7895 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 125 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0723800000000000000000000000000000000000000000000000000000000000000001E00000800000C88E180060000030002000000000000000000000000000000000800000210000000000040000100009000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[bis(2-hydroxyethyl)amino]-2-(hydroxymethyl)propane-1,3-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[bis(2-hydroxyethyl)amino]-2-(hydroxymethyl)propane-1,3-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[bis(2-hydroxyethyl)amino]-2-(hydroxymethyl)propane-1,3-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[bis(2-hydroxyethyl)amino]-2-(hydroxymethyl)propane-1,3-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[bis(2-hydroxyethyl)amino]-2-(hydroxymethyl)propane-1,3-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[bis(2-hydroxyethyl)amino]-2-methylol-propane-1,3-diol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C8H19NO5/c10-3-1-9(2-4-11)8(5-12,6-13)7-14/h10-14H,1-7H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OWMVSZAMULFTJU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -3.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 209.12632271 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C8H19NO5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 209.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(CO)N(CCO)C(CO)(CO)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(CO)N(CCO)C(CO)(CO)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 104 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 209.12632271 14 0 0 0 0 0 0 0 1 -1