69111691 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 8 8 8 8 8 8 7 7 6 6 6 6 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 5 -1 8 1 1 1 2 2 3 4 5 6 7 7 7 8 9 9 10 10 11 11 12 12 12 13 13 14 15 15 16 17 17 18 18 19 20 21 21 21 23 23 24 25 25 25 26 26 26 11 12 22 26 19 22 8 8 9 19 32 20 10 15 14 22 14 16 13 27 28 17 18 29 16 30 31 20 33 23 34 21 24 25 35 36 24 37 38 39 40 41 42 43 44 1 1 1 1 2 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 2 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 5.4641 2.866 7.1962 3.732 8.0622 8.9282 5.4641 8.0622 5.4641 4.5981 5.4641 6.3301 6.3301 4.5981 6.3301 6.3301 7.1962 5.4641 6.3301 7.1962 6.3301 3.732 5.4641 6.3301 7.1962 2 6.9407 6.5422 4.0611 6.8671 6.8671 4.9272 7.7331 4.9272 6.1181 5.7196 4.9272 6.3301 7.5062 7.7331 6.8862 2.31 1.4631 1.69 -0.75 1.75 3.25 3.25 -5.25 -3.75 3.25 -4.25 2.25 1.75 0.25 -1.25 -2.25 0.75 1.75 0.75 -2.75 -2.75 3.75 -3.75 4.75 2.25 -3.75 -4.25 5.25 2.25 -1.3577 -0.6674 0.44 2.06 0.44 3.56 -2.44 -2.44 5.3326 4.6423 -4.06 -4.87 4.7131 5.56 5.7869 2.7869 2.56 1.7131 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 11 11 13 13 15 17 18 20 23 10 15 14 14 16 17 18 16 20 23 24 24 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 506 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3800000000000000000000000000000000000000306000000000000000014000001E00140000000C0CA1980232CE82D04400890225D25B00820800252200288801066CCA0C263AC4B59B8639A8E6D411C8E9C7FAC8308E00400140000200000080028000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 5-[(3-nitrophenyl)methoxy]-2-(propanoylamino)benzoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[(3-nitrophenyl)methoxy]-2-(1-oxopropylamino)benzoic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 5-[(3-nitrophenyl)methoxy]-2-(propanoylamino)benzoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 5-[(3-nitrophenyl)methoxy]-2-(propanoylamino)benzoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 5-[(3-nitrophenyl)methoxy]-2-(propanoylamino)benzoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5-(3-nitrobenzyl)oxy-2-propionamido-benzoic acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H18N2O6/c1-3-17(21)19-16-8-7-14(10-15(16)18(22)25-2)26-11-12-5-4-6-13(9-12)20(23)24/h4-10H,3,11H2,1-2H3,(H,19,21) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JHRKIHZMWBNJLP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 358.11648630 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H18N2O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 358.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(=O)NC1=C(C=C(C=C1)OCC2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(=O)NC1=C(C=C(C=C1)OCC2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 110 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 358.11648630 26 0 0 0 0 0 0 0 1 -1