81990 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 17 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 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 17 4 11 28 11 5 6 11 7 9 8 10 12 18 13 19 14 20 15 21 17 22 16 23 17 24 16 25 27 26 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 2 1 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 2 4.5 4.5 3 3 3 2.134 3.866 3.866 2.134 4 2.134 3.866 3.866 2.134 3 3 1.597 4.403 4.403 1.597 1.597 4.403 4.403 1.597 3 3 5.12 0 -0.866 0.866 0 -1 1 -1.5 1.5 -1.5 1.5 0 -2.5 2.5 -2.5 2.5 3 -3 -1.19 1.19 -1.19 1.19 -2.81 2.81 -2.81 2.81 -3.62 3.62 -0.866 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 8 9 10 12 13 14 15 7 9 8 10 12 13 14 15 17 16 17 16 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 247 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0703000040000000000000000000000000000000000306000000000000000014000001A02000800000C02809800300880000200880220D2080002000020000008880100038848203281151080600024C00108880788C8E08E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 2-chloro-2,2-diphenyl-acetic acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2-chloro-2,2-diphenylacetic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 2-chloro-2,2-diphenylacetic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 2-chloranyl-2,2-diphenyl-ethanoic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 2-chloro-2,2-diphenyl-acetic acid InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C14H11ClO2/c15-14(13(16)17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,16,17) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 UJRMHFPTLFNSTA-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2.8 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 246.044757 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C14H11ClO2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 246.68894 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(=O)O)Cl SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(=O)O)Cl Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 37.3 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 246.044757 17 0 0 0 0 0 0 0 1 1