70619408 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 9 8 8 8 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 2 2 3 3 4 5 5 5 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 15 16 17 14 6 7 18 29 18 6 8 10 9 11 12 15 20 14 19 21 22 23 16 24 17 25 16 17 18 15 26 27 28 1 1 1 1 1 2 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 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 23 24 25 26 27 28 29 5.4641 3.732 7.1962 8.0622 2.866 3.732 4.5981 2.866 4.5981 2 4.5981 5.4641 6.3301 4.5981 3.732 5.4641 6.3301 7.1962 5.135 2.3291 2.31 1.4631 1.69 4.0611 5.4641 3.732 5.4641 6.8671 7.7331 -3.155 -0.155 2.845 1.345 -1.655 -1.155 0.345 -2.655 -1.655 -1.155 1.345 -0.155 1.345 -2.655 -3.155 1.845 0.345 1.845 -1.345 -2.965 -0.6181 -0.845 -1.6919 1.655 -0.775 -3.775 2.465 0.035 3.155 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 7 7 8 9 11 12 13 13 14 6 8 9 11 12 15 14 16 17 16 17 15 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 287 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0703100000000000000000000000000000000000000306000000000000000014000001B00000800000C04809808320E80000600880220D208000208002420000888010608C80C263284351A827920A4C01108B98788EC2CCE20000000000800004000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(5-fluoro-2-methyl-phenoxy)benzoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(5-fluoro-2-methylphenoxy)benzoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(5-fluoro-2-methylphenoxy)benzoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(5-fluoro-2-methylphenoxy)benzoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(5-fluoranyl-2-methyl-phenoxy)benzoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(5-fluoro-2-methyl-phenoxy)benzoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H11FO3/c1-9-2-5-11(15)8-13(9)18-12-6-3-10(4-7-12)14(16)17/h2-8H,1H3,(H,16,17) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LFACLLLYADIYBN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 246.06922237 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H11FO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 246.23 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=C(C=C1)F)OC2=CC=C(C=C2)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=C(C=C1)F)OC2=CC=C(C=C2)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 46.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 246.06922237 18 0 0 0 0 0 0 0 1 -1