70638709 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 8 7 7 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 12 13 13 13 14 14 14 15 15 15 15 16 16 16 16 17 17 17 18 18 18 19 41 20 42 19 20 43 44 45 46 47 48 9 10 13 9 11 14 21 12 22 12 23 24 25 26 27 28 29 30 17 19 31 32 18 20 33 34 35 36 37 38 39 40 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 2 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 6.2089 6.2089 7.0749 7.0749 1.836 7.5079 1.403 2.269 1.403 2.269 3.135 3.135 0.5369 2.269 7.9409 7.9409 8.807 8.807 7.0749 7.0749 0.866 2.269 3.672 3.672 0.2269 0 0.8469 2.889 2.269 1.649 8.3395 7.5424 8.3395 7.5424 8.497 9.3439 9.117 8.497 9.3439 9.117 5.672 5.672 2.3729 1.299 1.836 8.0449 6.971 7.5079 5.475 1.5 3.975 0 1.475 8.5699 4.905 6.405 5.905 4.405 5.905 4.905 4.405 7.405 5.475 1.5 4.975 1 4.975 1 6.215 3.785 6.215 4.595 4.9419 4.095 3.868 7.405 8.025 7.405 5.9499 5.9499 1.975 1.975 4.438 4.665 5.5119 0.4631 0.69 1.5369 5.165 1.19 1.785 1.785 0.8549 8.8799 8.8799 7.9499 8 8 8 8 8 8 7 7 8 8 10 11 9 10 9 11 12 12 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 98.6 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0733800000000000000000000000000000000000000300000000000000000010000001A00100800000C00809800320880000200880220D208000200002000000888010000880820228011108060002080000888070080400E00000200000000000000040000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 ammonia;m-xylene;propionic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 ammonia;propanoic acid;1,3-xylene IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 azane;propanoic acid;1,3-xylene IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 azane;propanoic acid;1,3-xylene IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 azane;1,3-dimethylbenzene;propanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 ammonia;m-xylene;propionic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C8H10.2C3H6O2.2H3N/c1-7-4-3-5-8(2)6-7;2*1-2-3(4)5;;/h3-6H,1-2H3;2*2H2,1H3,(H,4,5);2*1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 RRIHSCHEFUYNRP-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 288.20490738 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H28N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 288.38 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(=O)O.CCC(=O)O.CC1=CC(=CC=C1)C.N.N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(=O)O.CCC(=O)O.CC1=CC(=CC=C1)C.N.N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 76.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 288.20490738 20 0 0 0 0 0 0 0 5 -1