4453278 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 8 7 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 12 41 12 11 13 30 6 7 11 20 8 12 21 9 22 23 10 24 25 10 26 27 28 29 14 31 32 15 33 34 16 35 36 17 37 38 18 39 40 19 42 43 44 45 46 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 6 7 11 20 3 1 6 5 8 12 21 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 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 4.269 2.5369 3.403 6.001 5.135 4.269 6.001 4.269 6.001 5.135 5.135 3.403 6.001 6.8671 6.8671 7.7331 7.7331 8.5991 8.5991 5.8711 4.269 6.6116 6.2131 3.6584 4.0569 6.2131 6.6116 4.7365 5.5335 6.538 5.789 5.3905 7.0791 7.4776 6.655 6.2565 7.9451 8.3437 7.521 7.1225 2 8.8112 9.2097 9.2191 8.5991 7.9791 -1 -3 -1.5 -1 -2.5 -3 -3 -4 -4 -4.5 -1.5 -2.5 0 0.5 1.5 2 3 3.5 4.5 -2.075 -2.15 -3.1077 -2.4174 -3.8923 -4.5826 -4.5826 -3.8923 -4.975 -4.975 -1.31 0.5826 -0.1077 -0.0826 0.6077 2.0826 1.3923 1.4174 2.1077 3.5826 2.8923 -2.69 2.9174 3.6077 4.5 5.12 4.5 3 3 5 6 20 21 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 291 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E0723000000000000000000000000000000000000000300000000000000000000000001E00100800000D00C18004020802C00200080001901800000000000000000081080000000012008000044000041600800001BFC8A08E80000000000000000000000000200000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(heptylcarbamoyl)cyclohexanecarboxylic acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2-[(heptylamino)-oxomethyl]-1-cyclohexanecarboxylic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(heptylcarbamoyl)cyclohexane-1-carboxylic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(heptylcarbamoyl)cyclohexane-1-carboxylic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(heptylcarbamoyl)cyclohexanecarboxylic acid InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C15H27NO3/c1-2-3-4-5-8-11-16-14(17)12-9-6-7-10-13(12)15(18)19/h12-13H,2-11H2,1H3,(H,16,17)(H,18,19) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 HWPWMNQUWGCXCW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 3.5 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 269.199094 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C15H27NO3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 269.37978 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCCCCNC(=O)C1CCCCC1C(=O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCCCCNC(=O)C1CCCCC1C(=O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 66.4 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 269.199094 19 2 0 2 0 0 0 0 1 2