910 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 8 8 8 8 7 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 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 10 10 11 12 12 14 14 15 15 16 17 9 13 28 13 17 8 23 24 11 17 27 8 9 18 19 13 20 10 11 12 14 15 21 16 22 16 25 26 29 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 8 5 7 13 20 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 4.5981 7.1962 8.0622 2 5.4641 3.732 6.3301 6.3301 5.4641 5.4641 4.5981 6.3301 7.1962 4.5981 6.3301 5.4641 2.866 6.5422 6.9407 5.7932 6.8671 4.0611 5.4641 4.9272 6.8671 5.4641 3.732 7.7331 2.866 0.345 2.845 1.345 -1.155 1.845 -1.155 0.345 1.345 -0.155 -1.155 -1.655 -1.655 1.845 -2.655 -2.655 -3.155 -1.655 -0.2376 0.4527 1.035 -1.345 -2.965 2.465 1.535 -2.965 -3.775 -0.535 3.155 -2.275 3 8 8 8 8 8 8 8 10 10 11 12 14 15 5 11 12 14 15 16 16 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 306 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 3 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 00000371C0733800000000000000000000000000000000000000300000000000000000010000001E00100800000C2CC1980630C882C002008802A4D2D8008200002502000888818864C80A203AC0959184618864940048C9C79BC8B08E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 2-amino-4-(2-formamidophenyl)-4-oxo-butanoic acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2-amino-4-(2-formamidophenyl)-4-oxobutanoic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 2-amino-4-(2-formamidophenyl)-4-oxobutanoic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 2-azanyl-4-(2-formamidophenyl)-4-oxidanylidene-butanoic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 2-amino-4-(2-formamidophenyl)-4-keto-butyric acid InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 BYHJHXPTQMMKCA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 -2.3 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 236.079707 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C11H12N2O4 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 236.22398 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)NC=O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)NC=O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 110 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 236.079707 17 1 0 1 0 0 0 0 1 11