2811250 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 35 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 6 6 7 7 7 7 8 8 8 10 11 11 11 12 13 14 16 16 16 12 9 15 27 15 9 10 21 10 14 8 9 17 18 15 19 20 12 13 14 16 13 22 23 24 25 26 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 2 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 2 5.4641 6.3301 4.5981 3.732 4.5981 4.5981 5.4641 4.5981 3.732 3.732 2.866 2.866 4.5981 5.4641 3.732 4.386 3.9875 5.6762 6.0747 3.1951 2.3291 5.135 3.112 3.732 4.352 6.3301 -1.06 -0.06 3.44 3.44 -0.06 -1.56 1.44 1.94 0.44 -1.06 -3.06 -1.56 -2.56 -2.56 2.94 -4.06 2.0226 1.3323 1.3574 2.0477 0.25 -2.87 -2.87 -4.06 -4.68 -4.06 4.06 8 8 8 8 8 8 6 6 10 11 11 12 10 14 12 13 14 13 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 273 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371C07330000010000000000000000000000000000000002C0000000000000000018000001E0050080001AC00C19A043FB892C81200A80233F77C0082802931002401D8212844B88820F2C099918460086C9502C8CA363700000C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 4-[(3-bromo-5-methyl-2-pyridyl)amino]-4-oxo-butanoic acid IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 4-[(3-bromo-5-methyl-2-pyridinyl)amino]-4-oxobutanoic acid IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 4-[(3-bromo-5-methylpyridin-2-yl)amino]-4-oxobutanoic acid IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 4-[(3-bromanyl-5-methyl-pyridin-2-yl)amino]-4-oxidanylidene-butanoic acid IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 4-[(3-bromo-5-methyl-2-pyridyl)amino]-4-keto-butyric acid InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C10H11BrN2O3/c1-6-4-7(11)10(12-5-6)13-8(14)2-3-9(15)16/h4-5H,2-3H2,1H3,(H,15,16)(H,12,13,14) InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 UIYADIKBBBLPEK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 0.8 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 285.995304 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C10H11BrN2O3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 287.10994 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 CC1=CC(=C(N=C1)NC(=O)CCC(=O)O)Br SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 CC1=CC(=C(N=C1)NC(=O)CCC(=O)O)Br Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 79.3 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 285.995304 16 0 0 0 0 0 0 0 1 5