70699822 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 13 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 -1 3 -1 4 -1 1 4 2 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 16 14 15 16 11 23 24 12 25 26 13 27 28 14 17 18 15 19 20 16 21 22 1 1 1 2 2 2 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 6.4525 5.135 0 5.135 6.001 0.866 6.001 7.7331 2.5981 7.7331 6.8671 1.732 6.8671 6.001 0.866 6.001 7.2656 6.4685 2.1306 1.3335 7.2656 6.4685 8.27 7.7331 3.135 2.5981 8.27 7.7331 0 4 4.7375 7.975 2.5 3.2375 6.475 3.5 4.2375 7.475 4 4.7375 7.975 3.5 4.2375 7.475 4.475 4.475 5.2124 5.2124 8.4499 8.4499 3.81 2.88 4.5475 3.6175 7.785 6.855 -3 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 37.4 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0633800000010000000000000000000000000000000000000000000000000000000001E00100000000000C180040008004000000800009008000000000000000000808000000200000000000000000000000000000000000000000000000000000000000000000000000000000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/3C2H5NO2.Al/c3*3-1-2(4)5;/h3*1,3H2,(H,4,5);/p-3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VBASKOIIBZSXOZ-UHFFFAOYSA-K Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 249.0541485 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H12AlN3O6-3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 249.16 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(=O)[O-])N.C(C(=O)[O-])N.C(C(=O)[O-])N.[Al] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(=O)[O-])N.C(C(=O)[O-])N.C(C(=O)[O-])N.[Al] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 198 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 249.0541485 16 0 0 0 0 0 0 0 4 1