70686744 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 3 -1 8 1 1 1 2 3 4 5 5 6 7 7 7 8 9 9 9 9 10 10 11 11 11 12 12 13 13 13 14 15 16 16 16 17 17 18 20 20 21 21 22 22 23 23 24 24 25 10 12 19 8 8 26 44 26 19 20 39 15 10 11 27 28 29 30 16 31 32 14 15 14 17 19 33 18 34 35 36 18 37 38 21 22 23 26 24 40 25 41 25 42 43 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 2 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 6.3301 8.0622 6.3301 10.6603 9.7942 8.0622 7.1962 3.732 4.5981 2.866 6.3301 7.1962 6.3301 7.1962 2 8.0622 8.0622 7.1962 8.0622 8.9282 7.1962 8.9282 7.1962 8.0622 9.7942 3.3335 4.1306 4.9966 4.1996 3.2646 2.4675 5.7932 1.69 1.4631 2.31 8.5991 8.5991 8.5991 6.6592 9.4651 6.6592 8.0622 11.1972 -2.5 1 -4 -4 2.5 1 1 -3.5 -2.5 -2 -2 -2 -0.5 -1 -2.5 -2.5 -1 -2 0.5 2 2.5 2.5 3.5 3.5 4 2 -2.975 -2.975 -1.525 -1.525 -1.525 -1.525 -0.69 -1.9631 -2.81 -3.0369 -0.69 -2.31 0.69 2.19 3.81 3.81 4.62 2.19 8 8 8 8 8 8 8 8 8 8 8 8 12 12 13 13 15 17 20 20 21 22 23 24 14 15 14 17 18 18 21 22 23 24 25 25 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 2 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 00000371E07B3800000000000000000000000000000000000000306000000000000000014000001E00140800000C0CA1980232CE82D04600890225D25B00820800252200288801076CCA0E263AC4B59B8779A8E6D451C8F9C7BAC9309E08000100000210001000020000042000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(3-butoxy-4-nitro-benzoyl)amino]benzoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[(3-butoxy-4-nitrophenyl)-oxomethyl]amino]benzoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(3-butoxy-4-nitrobenzoyl)amino]benzoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(3-butoxy-4-nitrobenzoyl)amino]benzoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(3-butoxy-4-nitro-phenyl)carbonylamino]benzoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(3-butoxy-4-nitro-benzoyl)amino]benzoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H18N2O6/c1-2-3-10-26-16-11-12(8-9-15(16)20(24)25)17(21)19-14-7-5-4-6-13(14)18(22)23/h4-9,11H,2-3,10H2,1H3,(H,19,21)(H,22,23) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 LPANIPHXDYNVBQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.9 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 CCCCOC1=C(C=CC(=C1)C(=O)NC2=CC=CC=C2C(=O)O)[N+](=O)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCOC1=C(C=CC(=C1)C(=O)NC2=CC=CC=C2C(=O)O)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 121 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