14076674 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 17 17 8 8 7 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 3 3 4 5 5 5 6 6 6 7 8 8 8 9 9 10 10 11 11 12 12 13 14 15 15 17 18 18 19 14 17 16 30 16 7 9 22 7 8 10 11 16 20 21 14 15 12 23 13 24 13 25 26 18 17 27 19 19 28 29 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 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 5.4641 7.1962 6.3301 3.732 5.4641 4.5981 5.4641 3.732 6.3301 4.5981 6.3301 5.4641 2.866 4.5981 6.3301 4.5981 2.866 3.732 4.8535 5.252 3.1951 6.8671 4.0611 6.8671 5.4641 5.135 2.3291 3.732 7.7331 -0.5 -2.5 -0.5 -2 0.5 0.5 1 -0.5 -0.5 1 2 2 2.5 -1 -1 -1 -2 -2 -2.5 -0.3923 -1.0826 0.81 0.69 2.31 2.31 3.12 -0.69 -2.31 -3.12 -0.81 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 9 9 10 11 12 14 15 17 18 7 10 11 14 15 12 13 13 18 17 19 19 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 314 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0723000060000000000000000000000000000000000306000000000000000014000001E02100800000C0A81982030C882C00200880224D24800820000210700088801006688082072C19791C4600864D001C8C807BCC8A08E00001000020200100000200004040020000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-(2,5-dichloroanilino)phenyl]acetic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-(2,5-dichloroanilino)phenyl]acetic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-(2,5-dichloroanilino)phenyl]acetic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-(2,5-dichloroanilino)phenyl]acetic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-[[2,5-bis(chloranyl)phenyl]amino]phenyl]ethanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-(2,5-dichloroanilino)phenyl]acetic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H11Cl2NO2/c15-10-5-6-11(16)13(8-10)17-12-4-2-1-3-9(12)7-14(18)19/h1-6,8,17H,7H2,(H,18,19) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JSJQNYIFLKCXRE-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 295.0166840 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H11Cl2NO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 296.1 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC(=C2)Cl)Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC(=C2)Cl)Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 49.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 295.0166840 19 0 0 0 0 0 0 0 1 -1