21691644 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 8 8 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 6 7 7 8 8 9 9 9 10 10 11 11 12 4 13 24 13 5 6 14 7 8 9 15 16 10 13 11 17 18 19 20 12 21 12 22 23 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 4 1 5 6 14 3 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 4.269 2.5369 3.403 5.135 5.135 6.001 4.269 6.001 6.001 4.269 6.001 5.135 3.403 5.135 6.2131 6.6116 6.538 6.621 6.001 5.381 3.732 6.538 5.135 2 1.25 -0.75 0.75 0.75 -0.25 1.25 -0.75 -0.75 2.25 -1.75 -1.75 -2.25 -0.25 1.37 0.6674 1.3577 -0.44 2.25 2.87 2.25 -2.06 -2.06 -2.87 -0.44 3 8 8 8 8 8 8 4 5 5 7 8 10 11 1 7 8 10 11 12 12 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 182 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703000040000000000000000000000000000000000300000000000000000010000001A02000800000C03809840320880000200880220D20800020000240000088801000AC808263281151080710024C00108998788C8A08E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(1-chloropropyl)benzoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(1-chloropropyl)benzoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(1-chloropropyl)benzoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(1-chloropropyl)benzoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(1-chloranylpropyl)benzoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(1-chloropropyl)benzoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C10H11ClO2/c1-2-9(11)7-5-3-4-6-8(7)10(12)13/h3-6,9H,2H2,1H3,(H,12,13) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZHZCUBNDAWGYRO-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 198.0447573 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C10H11ClO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 198.64 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C1=CC=CC=C1C(=O)O)Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C1=CC=CC=C1C(=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 2021.05.07 198.0447573 13 1 0 1 0 0 0 0 1 -1