787591 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 16 8 8 8 8 7 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 2 3 4 4 5 6 6 6 7 7 8 8 9 9 10 11 11 11 13 13 14 15 15 15 16 16 16 11 15 10 16 12 17 30 17 7 12 19 8 9 10 18 13 20 14 12 21 22 14 24 23 17 25 26 27 28 29 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 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 22 23 24 25 26 27 28 29 30 5.4641 2 5.4641 6.3301 7.1962 3.732 3.732 2.866 4.5981 2.866 4.5981 4.5981 4.5981 3.732 5.4641 2 6.3301 2.3291 3.1951 5.135 4.386 3.9875 3.732 5.135 5.252 4.8535 1.38 2 2.62 6.8671 1.595 -3.405 -0.405 4.095 2.595 -0.405 -1.405 -1.905 -1.905 -2.905 1.095 0.095 -2.905 -3.405 2.595 -4.405 3.095 -1.595 -0.095 -1.595 1.6776 0.9873 -4.025 -3.215 3.1776 2.4873 -4.405 -5.025 -4.405 4.405 8 8 8 8 8 8 7 7 8 9 10 13 8 9 10 13 14 14 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 272 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 5 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371C0723800400000000000000000000000000000000000300000000000000000010000001E0410080000080C85D002B2CE82C00608880025D25800820800212210088800066C880C2622C4B19B84302866D419E8E8079050030000000002000000000000000400000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 2-[2-(3-methoxyanilino)-2-oxo-ethyl]sulfanylacetic acid IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 2-[[2-(3-methoxyanilino)-2-oxoethyl]thio]acetic acid IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylacetic acid IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 2-[2-[(3-methoxyphenyl)amino]-2-oxidanylidene-ethyl]sulfanylethanoic acid IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 2-[[2-keto-2-(m-anisidino)ethyl]thio]acetic acid InChI Standard 1 1.0.4 InChI nist.gov 2012.02.08 InChI=1S/C11H13NO4S/c1-16-9-4-2-3-8(5-9)12-10(13)6-17-7-11(14)15/h2-5H,6-7H2,1H3,(H,12,13)(H,14,15) InChIKey Standard 1 1.0.4 InChI nist.gov 2012.02.08 SEPSMJAHLMWBJC-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2012.02.08 1.6 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 255.056529 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C11H13NO4S Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 255.29022 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 COC1=CC=CC(=C1)NC(=O)CSCC(=O)O SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 COC1=CC=CC(=C1)NC(=O)CSCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 101 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 255.056529 17 0 0 0 0 0 0 0 1 3