6047 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 8 8 8 8 7 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 3 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 13 13 11 23 12 24 14 25 12 7 21 22 7 8 15 16 12 17 9 10 11 18 13 19 14 14 20 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 7 5 6 12 17 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 2.5369 6.001 4.269 4.269 6.001 4.269 5.135 4.269 3.403 5.135 3.403 5.135 5.135 4.269 4.0569 3.6584 5.135 2.866 5.672 5.672 6.538 6.001 2 6.001 4.8059 -2.155 2.845 -3.155 2.845 0.845 0.845 1.345 -0.155 -0.655 -0.655 -1.655 2.345 -1.655 -2.155 1.4276 0.7373 0.725 -0.345 -0.345 -1.965 1.155 0.225 -1.845 3.465 -3.465 5 8 8 8 8 8 8 7 8 8 9 10 11 13 5 9 10 11 13 14 14 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 209 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 4 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0723800000000000000000000000000000000000000300000000000000000010000001E00100800000C2CC19804300E80400200880220D208000200002020000888818688880B263282911380700124D01109980798D8B18E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S)-2-azanyl-3-[3,4-bis(oxidanyl)phenyl]propanoic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S)-2-amino-3-(3,4-dihydroxyphenyl)propionic acid InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 WTDRDQBEARUVNC-LURJTMIESA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 -2.7 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 197.068808 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C9H11NO4 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 197.18794 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC(=C(C=C1CC(C(=O)O)N)O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC(=C(C=C1C[C@@H](C(=O)O)N)O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 104 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 197.068808 14 1 1 0 0 0 0 0 1 18