448009 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 8 8 8 7 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 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 9 26 10 27 11 28 5 18 19 6 7 8 9 12 13 10 14 15 11 16 17 20 21 22 23 24 25 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 2.903 6.001 3.903 2.5369 3.403 2.903 4.269 3.903 3.403 5.135 3.403 2.428 2.428 4.6675 3.8705 4.3779 4.3779 2 2.5369 3.8779 3.8779 4.7365 5.5335 2.928 2.928 3.213 6.538 3.593 2.5981 0.5 -2.5981 -0.5 0 0.866 0.5 -0.866 1.732 0 -1.732 1.2646 0.4675 0.9749 0.9749 -1.2646 -0.4675 -0.19 -1.12 1.3335 2.1306 -0.4749 -0.4749 -1.3335 -2.1306 3.135 0.19 -3.135 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 80.7 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0623000000000000000000000000000000000000000000000000000000000000000001E00100800000C88A180020000004002000000000000000000000000000000000000000010020000000040000610000000008020000A00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-amino-3-(2-hydroxyethyl)pentane-1,5-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-amino-3-(2-hydroxyethyl)pentane-1,5-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-amino-3-(2-hydroxyethyl)pentane-1,5-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-amino-3-(2-hydroxyethyl)pentane-1,5-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-azanyl-3-(2-hydroxyethyl)pentane-1,5-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-amino-3-(2-hydroxyethyl)pentane-1,5-diol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C7H17NO3/c8-7(1-4-9,2-5-10)3-6-11/h9-11H,1-6,8H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GKODZWOPPOTFGA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -1.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 163.12084340 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C7H17NO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 163.21 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(CO)C(CCO)(CCO)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(CO)C(CCO)(CCO)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 86.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 163.12084340 11 0 0 0 0 0 0 0 1 -1