93573 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 8 8 8 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 21 7 18 8 19 9 20 6 16 17 7 8 9 10 11 12 13 14 15 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 5.672 1.403 3.135 1.403 0.5369 1.403 0.903 2.269 1.903 0.428 0.428 2.6675 1.8705 2.3779 2.3779 0 0.5369 1.093 3.672 1.713 6.672 2.019 4.001 2.269 0.5369 1.769 2.269 3.135 2.769 1.403 3.5335 2.7365 3.2439 3.2439 1.0044 1.8015 2.079 1.149 4.538 2.579 0 2.019 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 54 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 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0623000040000000000000000000000000000000000000000000000000000000000001E00100800000C88A180020000004002000000000000000000000000000000000000000210000000000040000110000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-2-(hydroxymethyl)propane-1,3-diol;hydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-2-(hydroxymethyl)propane-1,3-diol;hydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-2-(hydroxymethyl)propane-1,3-diol;hydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-2-(hydroxymethyl)propane-1,3-diol;hydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-azanyl-2-(hydroxymethyl)propane-1,3-diol;hydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-2-methylol-propane-1,3-diol;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C4H11NO3.ClH/c5-4(1-6,2-7)3-8;/h6-8H,1-3,5H2;1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QKNYBSVHEMOAJP-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 157.0505709 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C4H12ClNO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 157.59 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(CO)(CO)N)O.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(CO)(CO)N)O.Cl 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 2021.10.14 157.0505709 9 0 0 0 0 0 0 0 2 -1