213329 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 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 3 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 29 16 4 5 6 7 10 8 11 9 12 8 17 18 13 19 20 21 22 23 24 25 14 26 15 16 15 27 28 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 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 2.866 2 4.5981 3.7891 5.4071 4.5981 4.0981 5.0981 3.732 2.838 6.3582 5.4641 3.732 5.4641 4.5981 2.866 3.7336 5.4625 3.1951 2.6464 2.2484 3.0296 6.1666 6.9478 6.5497 6.001 6.001 4.5981 2.3291 -2.6144 -1.1144 1.3856 1.9734 1.9734 0.3856 2.9244 2.9244 -0.1144 1.6644 1.6644 -0.1144 -1.1144 -1.1144 -1.6144 -1.6144 3.426 3.426 0.1956 2.254 1.4728 1.0747 1.0747 1.4728 2.254 0.1956 -1.4244 -2.2344 -2.9244 8 8 8 8 8 8 8 8 8 8 8 3 3 4 5 6 6 7 9 12 13 14 4 5 7 8 9 12 8 13 14 15 15 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 257 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C072300000000000000000000000000000016000000030000000000000000001C000001E00000800000C08819E0032C8930C1200A80324F24C00828020250220089821306CD80826F2C0959184710864C001C8D987BCC8208E00000040000000000000008000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(2,5-dimethylpyrrol-1-yl)benzoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(2,5-dimethyl-1-pyrrolyl)benzoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(2,5-dimethylpyrrol-1-yl)benzoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(2,5-dimethylpyrrol-1-yl)benzoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(2,5-dimethylpyrrol-1-yl)benzoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(2,5-dimethylpyrrol-1-yl)benzoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H13NO2/c1-9-6-7-10(2)14(9)12-5-3-4-11(8-12)13(15)16/h3-8H,1-2H3,(H,15,16) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NJPUZFUOUGTNOV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 215.094628657 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H13NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 215.25 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(N1C2=CC=CC(=C2)C(=O)O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(N1C2=CC=CC(=C2)C(=O)O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 42.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 215.094628657 16 0 0 0 0 0 0 0 1 -1