68205920 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 8 8 8 8 8 8 7 7 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 5 -1 8 1 1 1 2 3 3 4 5 6 7 7 7 8 9 9 10 10 10 11 11 12 13 13 13 15 15 16 17 18 19 19 20 20 21 22 22 22 24 24 24 12 24 14 23 38 23 8 8 9 14 25 17 12 15 11 14 19 17 23 16 16 18 22 18 26 27 20 28 21 29 21 30 31 32 33 34 35 36 37 1 1 2 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 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 5.4641 6.3301 8.9282 7.1962 10.6603 9.7942 5.4641 9.7942 4.5981 7.1962 8.0622 4.5981 2.866 6.3301 3.732 3.732 8.9282 2.866 7.1962 8.9282 8.0622 2 8.0622 5.4641 5.4641 3.732 3.732 2.3291 6.6592 9.4651 8.0622 2.31 1.4631 1.69 6.0841 5.4641 4.8441 8.9282 1.25 0.75 1.25 1.25 -0.75 0.75 -0.75 -0.25 -0.25 -0.75 -0.25 0.75 0.75 -0.25 -0.75 1.25 -0.75 -0.25 -1.75 -1.75 -2.25 1.25 0.75 2.25 -1.37 -1.37 1.87 -0.56 -2.06 -2.06 -2.87 1.7869 1.56 0.7131 2.25 2.87 2.25 1.87 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 11 12 13 13 15 17 19 20 12 15 11 19 17 16 16 18 18 20 21 21 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 491 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07B3800000000000000000000000000000000000000306000000000000000014000001E00140800000C0C81980232CE82D04600890225D25B00820800252200288801076CCA0E263AC4B59B8571A866D411D8F9C7BFC8B08E88000140001210001000028000242000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(2-methoxy-4-methyl-phenyl)carbamoyl]-6-nitro-benzoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(2-methoxy-4-methylanilino)-oxomethyl]-6-nitrobenzoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(2-methoxy-4-methylphenyl)carbamoyl]-6-nitrobenzoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(2-methoxy-4-methylphenyl)carbamoyl]-6-nitrobenzoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(2-methoxy-4-methyl-phenyl)carbamoyl]-6-nitro-benzoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(2-methoxy-4-methyl-phenyl)carbamoyl]-6-nitro-benzoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H14N2O6/c1-9-6-7-11(13(8-9)24-2)17-15(19)10-4-3-5-12(18(22)23)14(10)16(20)21/h3-8H,1-2H3,(H,17,19)(H,20,21) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DXTAXNGOZNZXFO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 330.08518617 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H14N2O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 330.29 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=C(C=C1)NC(=O)C2=C(C(=CC=C2)[N+](=O)[O-])C(=O)O)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=C(C=C1)NC(=O)C2=C(C(=CC=C2)[N+](=O)[O-])C(=O)O)OC 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 2021.05.07 330.08518617 24 0 0 0 0 0 0 0 1 -1