79784 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 8 8 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 8 24 10 23 9 22 12 25 12 7 11 19 8 9 10 13 14 15 16 17 18 12 20 21 1 1 1 1 1 1 1 1 2 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 2.5369 4.269 4.269 7.7331 6.8671 5.135 4.269 3.403 3.769 4.769 6.001 6.8671 3.0044 3.8015 3.294 3.294 5.2439 5.2439 5.135 5.6025 6.3996 3.959 4.579 2 8.27 0 -1.732 1.732 0 1.5 0.5 0 -0.5 0.866 -0.866 0 0.5 -0.9749 -0.9749 1.2646 0.4675 -1.2646 -0.4675 1.12 -0.4749 -0.4749 2.269 -2.269 -0.31 0.31 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 137 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 5 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0623800000000000000000000000000000000000000000000000000000000000000001E00100800000C88E18006000802C002000800009008000000000000000000808800000210000000200040000110009000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 2-[[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]amino]acetic acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 2-[[2-(hydroxymethyl)-1,3-bis(oxidanyl)propan-2-yl]amino]ethanoic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 2-[(2-hydroxy-1,1-dimethylol-ethyl)amino]acetic acid InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C6H13NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h7-10H,1-4H2,(H,11,12) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 SEQKRHFRPICQDD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 -5.1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 179.079373 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C6H13NO5 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 179.17112 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C(C(=O)O)NC(CO)(CO)CO SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C(C(=O)O)NC(CO)(CO)CO Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 110 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 179.079373 12 0 0 0 0 0 0 0 1 1