194453 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 17 9 8 8 8 8 7 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 2 3 3 4 4 5 5 6 7 8 8 8 9 10 11 11 12 12 13 14 15 16 17 17 18 18 19 19 20 21 21 21 13 16 7 10 14 21 22 31 22 9 9 10 12 11 13 16 17 15 23 14 15 24 18 19 25 20 26 20 27 28 22 29 30 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 2 2 1 2 1 1 2 1 1 1 1 2 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 6.8671 10.6363 8.6793 5.135 2.5369 3.403 9.2629 7.7331 8.6793 7.7331 8.99 6.8671 6.8671 6.001 6.001 9.9685 8.3221 10.2791 8.6328 9.6113 4.269 3.403 6.8671 5.4641 7.7154 10.8858 8.2187 9.8039 4.6675 3.8705 2 -2.8282 0.389 -1.6329 -1.8282 -1.3282 -2.8282 -0.8281 -0.3281 -0.0234 -1.3282 0.9271 0.1719 -1.8282 -1.3282 -0.3281 1.1333 1.6714 2.0838 2.6219 2.8282 -1.3282 -1.8282 0.7919 -0.0181 1.5436 2.2117 3.0834 3.4175 -0.8532 -0.8532 -1.6382 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 7 8 8 8 10 11 11 12 13 14 16 17 18 19 7 10 9 9 10 12 13 16 17 15 14 15 18 19 20 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 413 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C072390004000000000000000000000000016000000030600000000000005801F400001F02040800000C0EA19E2A308ED0100600A903A4F24A02820800242440289821664FDA4D27BF85B79F8239E0E7E01D0BE9C798FCEDCE20000028000808004000005000101000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[7-chloro-3-(2-fluorophenyl)-1,2-benzoxazol-6-yl]oxy]acetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[7-chloro-3-(2-fluorophenyl)-1,2-benzoxazol-6-yl]oxy]acetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[7-chloro-3-(2-fluorophenyl)-1,2-benzoxazol-6-yl]oxy]acetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[7-chloro-3-(2-fluorophenyl)-1,2-benzoxazol-6-yl]oxy]acetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[7-chloranyl-3-(2-fluorophenyl)-1,2-benzoxazol-6-yl]oxy]ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[7-chloro-3-(2-fluorophenyl)indoxazen-6-yl]oxyacetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H9ClFNO4/c16-13-11(21-7-12(19)20)6-5-9-14(18-22-15(9)13)8-3-1-2-4-10(8)17/h1-6H,7H2,(H,19,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WJZOWJVEWDHPNU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 321.0204136 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H9ClFNO4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 321.69 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C(=C1)C2=NOC3=C2C=CC(=C3Cl)OCC(=O)O)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C(=C1)C2=NOC3=C2C=CC(=C3Cl)OCC(=O)O)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 72.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 321.0204136 22 0 0 0 0 0 0 0 1 -1