5507 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 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 1 2 2 3 4 4 4 5 5 6 6 7 7 7 8 9 9 10 10 11 11 12 13 14 14 15 15 15 16 16 17 12 18 30 18 5 6 19 8 10 9 11 8 12 15 20 14 18 13 21 16 22 13 23 17 24 25 26 27 17 28 29 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 2 1 2 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 30 3.732 3.732 2.866 3.732 3.732 4.5981 2.866 2.866 4.5981 4.5981 5.4641 3.732 4.5981 5.4641 2 6.3301 6.3301 3.732 3.1951 2.3291 5.135 5.4641 5.135 5.4641 1.69 1.4631 2.31 6.8671 6.8671 4.269 -3.655 3.345 1.845 0.345 -0.655 0.845 -2.155 -1.155 1.845 -1.155 0.345 -2.655 -2.155 2.345 -2.655 0.845 1.845 2.345 0.655 -0.845 -0.845 -0.275 -2.465 2.965 -2.1181 -2.965 -3.1919 0.535 2.155 3.655 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 7 9 10 11 12 14 16 8 10 9 11 8 12 14 13 16 13 17 17 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 298 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0723000040000000000000000000000000000000000306000000000000000014000001E02100800000C0A81982032C882C00200880224D24800820000250700088801006EC808267AC1979184718866D001C8D9C798C8208E00004040000300000000808000060000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-chloro-3-methyl-anilino)benzoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-chloro-3-methylanilino)benzoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-chloro-3-methylanilino)benzoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-chloro-3-methylanilino)benzoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(4-chloranyl-3-methyl-phenyl)amino]benzoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-chloro-3-methyl-anilino)benzoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H12ClNO2/c1-9-8-10(6-7-12(9)15)16-13-5-3-2-4-11(13)14(17)18/h2-8,16H,1H3,(H,17,18) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QDNMBJXNLJFNHT-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 261.0556563 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H12ClNO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 261.70 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C=CC(=C1)NC2=CC=CC=C2C(=O)O)Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C=CC(=C1)NC2=CC=CC=C2C(=O)O)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 2021.05.07 261.0556563 18 0 0 0 0 0 0 0 1 -1