40772 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 8 9 9 9 10 10 11 20 12 21 13 22 11 12 13 10 18 19 9 10 14 15 11 12 16 13 17 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 10 7 8 13 17 3 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 2.5369 3.403 7.635 3.403 5.135 6.135 6.635 5.135 4.269 6.135 3.403 4.269 6.635 5.3471 5.2955 4.269 5.825 7.255 6.325 2 3.403 7.945 -0.056 -1.556 1.31 1.444 -1.556 2.176 -0.4221 0.444 -0.056 0.444 0.444 -1.056 1.31 1.0266 -0.1549 0.564 -0.093 -0.4221 -0.959 0.254 -2.176 1.8469 3 10 7 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 223 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0623800000000000000000000000000000000000000000000000000000000000000001E00100800000D28C18004000800400200080000900800000000000000000081800000020016088000004000053000000000AC26000C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-aminopropane-1,1,3-tricarboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-aminopropane-1,1,3-tricarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-aminopropane-1,1,3-tricarboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-aminopropane-1,1,3-tricarboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-azanylpropane-1,1,3-tricarboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-aminopropane-1,1,3-tricarboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H9NO6/c7-3(6(12)13)1-2(4(8)9)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)(H,12,13) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UHBYWPGGCSDKFX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -3.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 191.04298701 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H9NO6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 191.14 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(C(=O)O)C(=O)O)C(C(=O)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(C(=O)O)C(=O)O)C(C(=O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 138 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 191.04298701 13 1 0 1 0 0 0 0 1 -1