54703377 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -1 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 9 9 11 12 14 14 14 10 13 22 12 13 6 12 18 8 9 10 11 13 10 15 11 16 17 14 19 20 21 1 1 1 2 2 1 1 1 2 1 2 1 1 1 1 2 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 2 4.5981 5.4641 2.866 3.732 3.732 3.732 2.866 4.5981 2.866 4.5981 4.5981 3.732 4.5981 2.3291 5.135 5.135 3.1951 3.9781 4.5981 5.2181 4.5981 1.19 2.69 -1.81 2.69 -1.81 -0.81 1.19 -0.31 -0.31 0.69 0.69 -2.31 2.19 -3.31 -0.62 -0.62 1 -2.12 -3.31 -3.93 -3.31 3.31 8 8 8 8 8 8 6 6 7 7 8 9 8 9 10 11 10 11 -1 Compound Canonicalized 5 2011.12.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 241 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0723800000000000000000000000000000000000000300000000000000000010000001E00100800000C0C81980032CE82C00200880225D25800820000252200088801066CC8082736C0959384714867F419C8D98798D9239E08000002000800001000000400100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 5-acetamido-2-carboxy-phenolate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-acetamido-2-carboxyphenolate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 5-acetamido-2-carboxyphenolate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 5-acetamido-2-carboxyphenolate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 5-acetamido-2-carboxy-phenolate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5-acetamido-2-carboxy-phenolate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C9H9NO4/c1-5(11)10-6-2-3-7(9(13)14)8(12)4-6/h2-4,12H,1H3,(H,10,11)(H,13,14)/p-1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YBTVSGCNBZPRBD-UHFFFAOYSA-M Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 194.04533274 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C9H8NO4- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 194.16 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)NC1=CC(=C(C=C1)C(=O)O)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)NC1=CC(=C(C=C1)C(=O)O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 89.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 194.04533274 14 0 0 0 0 0 0 0 1 -1