55267502 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 10 11 11 11 9 12 21 12 5 7 8 12 13 14 9 10 11 9 15 10 16 17 18 19 20 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 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 2 4.5981 5.4641 3.732 3.732 3.732 2.866 4.5981 2.866 4.5981 3.732 4.5981 3.52 3.1215 2.3291 5.135 5.135 3.112 3.732 4.352 5.135 -1.905 2.595 1.095 0.095 1.095 -1.905 -0.405 -0.405 -1.405 -1.405 -2.905 1.595 1.6776 0.9873 -0.095 -0.095 -1.715 -2.905 -3.525 -2.905 2.905 8 8 8 8 8 8 4 4 6 6 7 8 7 8 9 10 9 10 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 170 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703000040000000000000000000000000000000000300000000000000000010000001A02000800000C02809820320880000200880220D2080002000020050008880100028808203281171080600024C00108880788C8E08E40000020000100008000004000020000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-chloro-4-methyl-phenyl)acetic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-chloro-4-methylphenyl)acetic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-chloro-4-methylphenyl)acetic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-chloro-4-methylphenyl)acetic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-chloranyl-4-methyl-phenyl)ethanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-chloro-4-methyl-phenyl)acetic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C9H9ClO2/c1-6-2-3-7(4-8(6)10)5-9(11)12/h2-4H,5H2,1H3,(H,11,12) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BHGQSYHHKWNLNZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 184.0291072 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C9H9ClO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 184.62 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C=C(C=C1)CC(=O)O)Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C=C(C=C1)CC(=O)O)Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 37.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 184.0291072 12 0 0 0 0 0 0 0 1 -1