4499660 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 17 8 8 8 7 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 2 3 3 4 5 5 5 6 6 6 6 7 7 7 9 9 9 10 10 11 11 12 12 13 13 14 14 17 18 19 19 19 15 8 16 30 16 8 10 26 7 8 20 21 9 22 23 17 24 25 11 12 13 16 14 27 15 28 15 29 18 19 31 32 33 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 3 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 29 30 31 32 33 5.135 6.8671 2.5369 3.403 5.135 6.001 6.8671 6.001 6.8671 5.135 4.269 6.001 4.269 6.001 5.135 3.403 7.7331 8.5991 9.4651 5.789 5.3905 7.0791 7.4776 6.655 6.2565 4.5981 6.538 3.732 6.538 2 9.7751 10.0021 9.1551 -4.25 -0.25 -1.75 -0.25 -0.25 1.25 1.75 0.25 2.75 -1.25 -1.75 -1.75 -2.75 -2.75 -3.25 -1.25 3.25 3.75 4.25 1.8326 1.1423 1.1674 1.8577 3.3326 2.6423 0.06 -1.44 -3.06 -3.06 -1.44 3.7131 4.56 4.7869 8 8 8 8 8 8 10 10 11 12 13 14 11 12 13 14 15 15 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 396 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0723000040000000000000000000000000000000000300000000000000000010000001E02100800000C0A81982032C882C00200C81225D25808820000250700088801006EC808263AC1979184718866D401C8D9C798C8208E00004020000200000000804000040000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 5-chloro-2-(hept-5-ynoylamino)benzoic acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 5-chloro-2-(1-oxohept-5-ynylamino)benzoic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 5-chloro-2-(hept-5-ynoylamino)benzoic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 5-chloranyl-2-(hept-5-ynoylamino)benzoic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 5-chloro-2-(hept-5-ynoylamino)benzoic acid InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C14H14ClNO3/c1-2-3-4-5-6-13(17)16-12-8-7-10(15)9-11(12)14(18)19/h7-9H,4-6H2,1H3,(H,16,17)(H,18,19) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 FIFKGJPMCUQTIA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 3.2 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 279.066221 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C14H14ClNO3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 279.71886 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC#CCCCC(=O)NC1=C(C=C(C=C1)Cl)C(=O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC#CCCCC(=O)NC1=C(C=C(C=C1)Cl)C(=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 2011.09.13 279.066221 19 0 0 0 0 0 0 0 1 9