776830 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 8 8 8 7 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 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 12 12 12 13 13 13 14 14 15 15 16 11 29 17 30 17 5 6 7 8 12 9 13 10 11 9 18 19 14 20 15 21 22 23 24 25 26 16 17 16 27 28 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 1 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 2.5369 6.001 6.8671 4.269 5.078 3.46 4.269 4.769 3.769 5.135 3.403 6.0291 2.5089 5.135 3.403 4.269 6.001 5.1334 3.4046 5.672 5.8375 6.6187 6.2206 2.3173 1.9193 2.7005 2.866 4.269 2 6.538 0.3856 -2.6144 -1.1144 1.3856 1.9734 1.9734 0.3856 2.9244 2.9244 -0.1144 -0.1144 1.6644 1.6644 -1.1144 -1.1144 -1.6144 -1.6144 3.426 3.426 0.1956 1.0747 1.4728 2.254 2.254 1.4728 1.0747 -1.4244 -2.2344 0.0756 -2.9244 8 8 8 8 8 8 8 8 8 8 8 4 4 5 6 7 7 8 10 11 14 15 5 6 8 9 10 11 9 14 15 16 16 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 284 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C072300000000000000000000000000000016000000030000000000000000001C000001E00000800000C0C819E0032CE930C1200A80324F24C00828020252220089821376CD80A26F2D2959384710864C011D8D987BCEC24CE20000040000010004000008000002000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(2,5-dimethylpyrrol-1-yl)-4-hydroxy-benzoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(2,5-dimethyl-1-pyrrolyl)-4-hydroxybenzoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(2,5-dimethylpyrrol-1-yl)-4-hydroxybenzoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(2,5-dimethylpyrrol-1-yl)-4-hydroxybenzoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(2,5-dimethylpyrrol-1-yl)-4-oxidanyl-benzoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(2,5-dimethylpyrrol-1-yl)-4-hydroxy-benzoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H13NO3/c1-8-3-4-9(2)14(8)11-7-10(13(16)17)5-6-12(11)15/h3-7,15H,1-2H3,(H,16,17) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VGMWQYFVGDAXSK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 231.08954328 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H13NO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 231.25 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(N1C2=C(C=CC(=C2)C(=O)O)O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(N1C2=C(C=CC(=C2)C(=O)O)O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 62.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 231.08954328 17 0 0 0 0 0 0 0 1 -1