65394 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 17 17 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 2 3 3 4 4 5 6 6 6 7 8 8 8 9 9 10 10 11 11 12 12 13 14 15 15 17 17 18 18 14 19 7 11 16 29 16 7 8 9 10 16 20 21 12 22 13 23 14 15 13 24 25 17 18 26 19 27 19 28 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 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 2 3.732 3.732 7.1962 6.3301 5.4641 4.5981 5.4641 6.3301 4.5981 3.732 6.3301 5.4641 2.866 4.5981 6.3301 2.866 4.5981 3.732 4.8535 5.252 6.8671 4.0611 6.8671 5.4641 5.135 2.3291 5.135 7.7331 0 -3 1 -0 -1.5 1 1.5 0 1.5 2.5 -0 2.5 3 -0.5 -0.5 -0.5 -1.5 -1.5 -2 0.1077 -0.5826 1.19 2.81 2.81 3.62 -0.19 -1.81 -1.81 -0.31 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 9 10 11 11 12 14 15 17 18 7 9 10 12 13 14 15 13 17 18 19 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 311 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 00000371C0703000060000000000000000000000000000000000306000000000000000014000001A02000800000C06809820300E80000600880220D20800020800202540088801060B880C263385371A827820A4C01108A807CAC8A08E00200000008808000040000001101000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-(2,4-dichlorophenoxy)phenyl]acetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-(2,4-dichlorophenoxy)phenyl]acetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-(2,4-dichlorophenoxy)phenyl]acetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-(2,4-dichlorophenoxy)phenyl]acetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-[2,4-bis(chloranyl)phenoxy]phenyl]ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-(2,4-dichlorophenoxy)phenyl]acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H10Cl2O3/c15-10-5-6-13(11(16)8-10)19-12-4-2-1-3-9(12)7-14(17)18/h1-6,8H,7H2,(H,17,18) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IDKAXRLETRCXKS-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 296.0006996 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H10Cl2O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 297.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C(=C1)CC(=O)O)OC2=C(C=C(C=C2)Cl)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C(=C1)CC(=O)O)OC2=C(C=C(C=C2)Cl)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 46.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 296.0006996 19 0 0 0 0 0 0 0 1 -1