846 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 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 1 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 9 9 10 11 11 13 13 14 14 15 8 12 27 12 7 20 21 10 25 26 7 8 16 17 12 18 9 10 11 13 14 19 15 22 15 23 24 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 7 4 6 12 18 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 3.403 6.001 6.8671 4.269 2.5369 5.135 5.135 4.269 4.269 3.403 5.135 6.001 3.403 5.135 4.269 5.3471 5.7456 5.135 5.672 4.269 3.732 2.866 5.672 4.269 2 2.5369 6.538 0.345 2.845 1.345 1.845 -1.155 0.345 1.345 -0.155 -1.155 -1.655 -1.655 1.845 -2.655 -2.655 -3.155 -0.2376 0.4527 1.965 -1.345 2.465 1.535 -2.965 -2.965 -3.775 -1.465 -0.535 3.155 3 8 8 8 8 8 8 7 9 9 10 11 13 14 4 10 11 13 14 15 15 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 255 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0733000000000000000000000000000000000000000300000000000000000010000001E00100800000C2CC1980430C8804002008802A4D248008200002402000888818064C80A203A80959180618064900008C9C79BC8B08E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 2-amino-4-(2-aminophenyl)-4-oxo-butanoic acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2-amino-4-(2-aminophenyl)-4-oxobutanoic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 2-amino-4-(2-aminophenyl)-4-oxobutanoic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 4-(2-aminophenyl)-2-azanyl-4-oxidanylidene-butanoic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 2-amino-4-(2-aminophenyl)-4-keto-butyric acid InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 YGPSJZOEDVAXAB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 -2.2 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 208.084792 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C10H12N2O3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 208.21388 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 106 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 208.084792 15 1 0 1 0 0 0 0 1 9