59462555 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 17 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 11 14 27 14 5 7 8 15 6 16 17 9 10 20 21 22 18 19 23 11 24 12 25 13 13 26 14 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 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 2 4.5981 2.866 4.5981 3.732 3.732 4.5981 5.4641 2.866 4.5981 2.866 4.5981 3.732 3.732 4.5981 3.1215 3.52 5.7741 6.001 3.9781 4.5981 5.2181 5.1541 2.3291 5.135 5.135 4.5981 1.19 2.69 2.69 -2.31 -1.81 -0.81 -3.31 -1.81 -0.31 -0.31 0.69 0.69 1.19 2.19 -1.69 -1.7023 -2.3926 -2.3469 -1.5 -3.31 -3.93 -3.31 -1.2731 -0.62 -0.62 1 3.31 8 8 8 8 8 8 6 6 9 10 11 12 9 10 11 12 13 13 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.402 Cactvs xemistry.com 2012.05.21 204 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.402 Cactvs xemistry.com 2012.05.21 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.402 Cactvs xemistry.com 2012.05.21 1 Count Rotatable Bond 5 E_NROTBONDS 3.402 Cactvs xemistry.com 2012.05.21 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.402 Cactvs xemistry.com 2012.05.21 00000371C0703000040000000000000000000000000000000000300000000000000000010000001A02000800000D02809820320880000200880220D20800020000240500088801000AC808263281171080710024C001089D8788C8F08E40000020000100008000004000020000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.05.21 2-chloro-4-isobutyl-benzoic acid IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.05.21 2-chloro-4-(2-methylpropyl)benzoic acid IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.05.21 2-chloro-4-(2-methylpropyl)benzoic acid IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.05.21 2-chloranyl-4-(2-methylpropyl)benzoic acid IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.05.21 2-chloro-4-isobutyl-benzoic acid InChI Standard 1 1.0.4 InChI iupac.org 2012.05.21 InChI=1S/C11H13ClO2/c1-7(2)5-8-3-4-9(11(13)14)10(12)6-8/h3-4,6-7H,5H2,1-2H3,(H,13,14) InChIKey Standard 1 1.0.4 InChI iupac.org 2012.05.21 YXPGPSNAGMWYNW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.05.21 3.7 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 212.060407 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 C11H13ClO2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 212.67272 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.05.21 CC(C)CC1=CC(=C(C=C1)C(=O)O)Cl SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.05.21 CC(C)CC1=CC(=C(C=C1)C(=O)O)Cl Topological Polar Surface Area 7 E_TPSA 3.402 Cactvs xemistry.com 2012.05.21 37.3 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 212.060407 14 0 0 0 0 0 0 0 1 3