14113 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 8 8 7 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 3 3 3 4 4 4 4 5 5 6 6 6 7 7 8 8 9 9 11 11 12 12 13 10 26 10 7 21 22 5 6 7 14 8 9 10 15 16 17 18 11 19 12 20 13 23 13 24 25 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 4 5 6 7 14 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 6.001 4.269 2.5369 4.269 4.269 5.135 3.403 3.403 5.135 5.135 3.403 5.135 4.269 4.269 5.3471 5.7456 3.8015 3.0044 2.866 5.672 2 2.5369 2.866 5.672 4.269 6.001 2.19 2.19 0.19 0.19 -0.81 0.69 0.69 -1.31 -1.31 1.69 -2.31 -2.31 -2.81 1.04 0.1074 0.7977 1.165 1.165 -1 -1 0.5 -0.43 -2.62 -2.62 -3.43 2.81 3 8 8 8 8 8 8 4 5 5 8 9 11 12 14 8 9 11 12 13 13 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 164 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 2 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 00000371C0723000000000000000000000000000000000000000300000000000000000010000001E00100800000D00C19804300880400200880220D20800020000200000088881000088082032809111806000249000088807BCC8E08E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 4-amino-3-phenyl-butanoic acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 4-amino-3-phenylbutanoic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 4-amino-3-phenylbutanoic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 4-azanyl-3-phenyl-butanoic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 4-amino-3-phenyl-butyric acid InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C10H13NO2/c11-7-9(6-10(12)13)8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 DAFOCGYVTAOKAJ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 -1.6 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 179.094629 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C10H13NO2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 179.21572 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC=C(C=C1)C(CC(=O)O)CN SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC=C(C=C1)C(CC(=O)O)CN Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 63.3 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 179.094629 13 1 0 1 0 0 0 0 1 1