44370379 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 8 8 7 6 6 6 6 6 6 6 1 1 1 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 7 8 8 9 9 9 11 11 11 5 8 10 24 10 5 6 16 7 12 8 10 13 9 14 15 17 18 11 19 20 21 22 23 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 1 4 7 12 3 1 6 4 8 10 13 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 4.9543 7.9575 7.4223 5.4543 4.6453 6.2633 3.6942 5.9543 2.9511 7.2144 2 4.5123 6.3603 3.2056 3.9853 5.4543 6.5607 5.8895 3.4396 2.66 1.8084 1.4103 2.1916 8.5472 1.1191 0.5282 -1.1191 -0.4197 0.1681 0.1681 -0.141 1.1191 0.5282 -0.141 0.2192 -0.6715 -0.4443 -0.5227 -0.6884 -1.0397 1.248 1.7357 0.9099 1.0756 0.8088 0.0276 -0.3705 0.3366 3 5 5 6 12 10 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 151 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 2 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371C0623000400000000000000000000000000160000000000000000000000000000000001E04100800000828C5C004820802C00208080000900800000000400010000081880000020000208020044000001000B000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 (4R)-2-propylthiazolidine-4-carboxylic acid IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 (4R)-2-propyl-4-thiazolidinecarboxylic acid IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 (4R)-2-propyl-1,3-thiazolidine-4-carboxylic acid IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 (4R)-2-propyl-1,3-thiazolidine-4-carboxylic acid IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 (4R)-2-propylthiazolidine-4-carboxylic acid InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C7H13NO2S/c1-2-3-6-8-5(4-11-6)7(9)10/h5-6,8H,2-4H2,1H3,(H,9,10)/t5-,6?/m0/s1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 QIJPWSGHURHDHJ-ZBHICJROSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 -1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 175.0667 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C7H13NO2S Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 175.24862 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 CCCC1NC(CS1)C(=O)O SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 CCCC1N[C@@H](CS1)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 74.6 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 175.0667 11 2 1 1 0 0 0 0 1 1